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Chemical Structure| 6267-02-3 Chemical Structure| 6267-02-3

Structure of 6267-02-3

Chemical Structure| 6267-02-3

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CAS No.: 6267-02-3

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Product Citations      Show More

Ramin Ansari ;

Abstract: Organic emissive materials have gained a great deal of attention due to their prominence in electronic displays, solid-state lighting, bio-probes for imaging, and sensor applications. Organic materials exhibiting thermally activated delayed fluorescence (TADF) can fully utilize triplet excitons, but their implementation is limited due to broad emission spectra (color impurity), which are principally attributed to the torsional mobility about the twist angle between the donor and acceptor groups. Our methodical computational and experimental investigation reveals that it is the dramatic change of electron configuration between ground and charge-transfer excited states that causes the broad emission. For compounds with the same rotational barrier the FWHM increases significantly when enhancing the charge transfer character. Conversely, when increasing rotational restrictions, emitters show minimal change in their FWHM. Accordingly, to constrict emission broadening it is preferable to control the charge-transfer character of emitter molecules by introducing chromophores with localized emission (LE) character, exhibiting minimal change in electron configuration upon emission. Besides TADF materials, metal-organic phosphors can also theoretically realize 100% internal quantum efficiencies, but they suffer from stability issues as a result of the weak metal–ligand bonds. Hence, there is interest in developing all-organic phosphorescent OLEDs. The elimination of the heavy metals brings with it new challenges, such as weak spin–orbit coupling interactions and non–radiative decays due to molecular vibrations. In all-organic systems, the enhanced spin-orbit coupling necessary for phosphorescence is thought to be due to the halogen bonding. To elucidate the underlying mechanism, the electronic and optical properties of purely organic phosphor candidates were investigated using density functional theory(DFT) and time_x005f_x0002_dependent DFT (TDDFT). Accordingly, iodine forms the strongest halogen bond and fluorine forms the weakest. Thestrong halogen bonding in crystalline Br and I derivatives more effectively suppresses vibrations and prevents non–radiative decays compared to F and Cl derivatives. Moreover, for heavy atoms, spin-orbit coupling is large, thus augmenting spin flipping. Consequently, triplet-to-singlet transitions are most common in molecules containing iodine and bromine. White purely organic light-emitting materials have attracted attention for their practicality in many applications such as lighting, sensing, and imaging. Commonly reported designs combine multiple emissive layers where two or more materials simultaneously emit electromagnetic radiation that together is perceived as white. Led by computation, we have developed a fluorine-based molecular framework for white OLEDs in which fluorescence and phosphorescence from a single molecule are combined, achieving white emission at decreased device fabrication cost. A rigid molecular structure is essential for efficient phosphorescence emission so that the vibration is suppressed. Fluorescence emission can be enhanced by suppressing the S1 to T1 El-Sayed enhanced intersystem crossing. Finally, we developed a graph-based machine learning (ML) model to predict the solvation free energies from solvent-solute pair-wise interactions. To this end, we explore two novel deep learning architectures: message passing neural network and graph attention network. The ML methods yield more accurate predictions of solvation free energies than state of the art deep learning or quantum mechanical methods, at lower computational costs. The ability to predict chemical properties is important for developing new materials with specific properties, especially for OLED applications. Reliable predictive models allow for efficiently screening candidate organic molecules, and accelerate materials design and development.

Purchased from AmBeed:

Ansari, Ramin ; Shao, Wenhao ; Yoon, Seong-Jun ; Kim, Jinsang ; Kieffer, John ;

Abstract: The key factors determining the emission bandwidth of thermally activated delayed fluorescence (TADF) are investigated by combining computational and exptl. approaches. To achieve high internal quantum efficiencies in a metal-free organic light-emitting diode via TADF, the first triplet (T1) to first singlet (S1) reverse intersystem crossing is promoted by configuring mols. in an electron donor-acceptor (D-A) alternation with a large dihedral angle, which results in a small energy gap (ΔEST) between S1 and T1 levels. This allows for effective non-radiative up-conversion of triplet excitons to singlet excitons that fluoresce. However, this traditional mol. design of TADF results in broad emission spectral bands (full-width at half-maximum = 70-100 nm). Despite reports suggesting that suppressing the D-A dihedral rotation narrows the emission band, the origin of emission broadening remains elusive. Indeed, our results suggest that the intrinsic TADF emission bandwidth is primarily determined by the charge transfer character of the mol., rather than its propensity for rotational motion, which offers a renewed perspective on the rational mol. design of organic emitters exhibiting sharp emission spectra.

Keywords: TADF ; charge transfer ; color purity ; emission bandwidth ; molecular space restriction

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Product Details of [ 6267-02-3 ]

CAS No. :6267-02-3
Formula : C15H15N
M.W : 209.29
SMILES Code : CC1(C)C2=C(C=CC=C2)NC3=CC=CC=C13
MDL No. :MFCD00030130
InChI Key :JSEQNGYLWKBMJI-UHFFFAOYSA-N
Pubchem ID :22647

Safety of [ 6267-02-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 6267-02-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 12
Fraction Csp3 0.2
Num. rotatable bonds 0
Num. H-bond acceptors 0.0
Num. H-bond donors 1.0
Molar Refractivity 71.43
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

12.03 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.45
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

4.34
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.69
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

3.74
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.81
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.61

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-4.43
Solubility 0.00783 mg/ml ; 0.0000374 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-4.31
Solubility 0.0103 mg/ml ; 0.0000493 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-6.01
Solubility 0.000206 mg/ml ; 0.000000984 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 Yes
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 Yes
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 Yes
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-4.5 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.49

Application In Synthesis of [ 6267-02-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 6267-02-3 ]
  • Downstream synthetic route of [ 6267-02-3 ]

[ 6267-02-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6267-02-3 ]
  • [ 1333316-35-0 ]
YieldReaction ConditionsOperation in experiment
90% With bromine In chloroform for 8 h; Inert atmosphere Under a nitrogen atmosphere (N2 purging), Compound 1D(2.7 g, 12.93 mmol) was added to chloroform(200ml), followed by stirring. After stirring, 3 equivalents of bromine were slowly added dropwise. After 8 hours, the reaction was quenched by addition of an aqueous sodium thiosulfate solution. Then, extraction was performed. Thereafter, purification was performed using a column using a developing solvent of methylenechloride(MC):hexane (1:5) to obtain a white solid 1E(4.24 g, yield 90percent).
69% With phenyltrimethylammonium tribromide In tetrahydrofuran at 20℃; To a stirred solution of 9,9-dimethyl- 10H- acridine (4, 0.50 g, 2.4 mmol) in dry THF (10 mL), was added trimethylphenylammonium tribromide (PTT) (1.8 g, 4.8 mmol) in one portion. The reaction mixture was stirred overnight at room temperature. After the reaction was judged complete (TLC), the reaction mixture was poured in water (30 mL) and extracted with EtOAc (2 x 30 mL). The combined organic layers were dried over anhydrous MgS04, filtered and evaporated under reduced pressure. The crude product was purified by silica gel column chromatography with gradient elution (0 to 30percent EtOAc-hexane) to afford the title compound as a light brown oil (0.6 g, 69percent yield). 1H NMR (300 MHz, DMSO- 6) δ 1.47 (s, 6 H) 6.74 (d, J=8.48 Hz, 2 H) 7.22 (dd, J=8.48, 2.26 Hz, 2 H) 7.46 (d, J=2.07 Hz, 2 H) 9.18 (s, 1 H). LCMS (ESI) m/z 368 (MH+).
References: [1] Patent: US2018/166636, 2018, A1, . Location in patent: Paragraph 0115; 0116.
[2] Patent: WO2014/165307, 2014, A2, . Location in patent: Paragraph 0321.
  • 2
  • [ 128-08-5 ]
  • [ 6267-02-3 ]
  • [ 1333316-35-0 ]
References: [1] Patent: US2012/319052, 2012, A1, .
 

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