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Chemical Structure| 685517-71-9 Chemical Structure| 685517-71-9

Structure of 685517-71-9

Chemical Structure| 685517-71-9

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CAS No.: 685517-71-9

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Persson, Samuel ;

Abstract: The use of N-heterocyclic carbenes in conjunction with iron has been studied over the last decade for the purpose of achieving well-functioning iron-based photosensitisers. This is based on the strong σ-donating ability of the carbene, and the effect this has on the metal-based orbitals of iron, for achieving more stable excited states. This work has been done to harness this earth-abundant metal’s potential for widespread application as a photosensitiser. Within this thesis are presented a number of new iron N-heterocyclic carbene complexes, and investigations into their use as photosensitisers. All complexes are based on a core bis-tridentate ligand structure, where each ligand has a pyridine unit, flanked by two N-heterocyclic carbene moieties. First is the study of heteroleptic iron complexes, and their use in photovoltaic application. The study served to give insight into the synthetic demands of the heteroleptic iron complexes, with a difference in nucleophilicity of the two involved ligands seemingly being detrimental to the yield. The new complexes showed an improved efficiency of up to 1.3%, compared to their homoleptic parent complex’s efficiency of 0.7%. Further optimisation of the various other parts of the solar cell architecture resulted in even further improvement of the photovoltaic efficiencies. These investigations simultaneously revealed hysteresis effects to be present in these devices. Additionally, the study of the excited state dynamics of the photosensitisers at the solar cell surface seemingly revealed charge recombination with an excited state of the dye. This is followed by the synthesis and investigation of a series of new iron N-heterocyclic carbene complexes bearing phenyl-ethynyl substituents. These substituents were further modified to study the effect of electron withdrawing and electron donating groups. These new substituents served to double the excited state lifetime, from 9 ps to 18 ps, compared to the unsubstituted parent complex. Furthermore, the complexes showed no major population of the metal centred states during the excitation. However, a difference in substituents on the new phenyl-ethynyl moieties had almost no effect on the excited state dynamics of the iron centre. In addition is outlined the as of yet unrealised efforts to synthesise analogs of these designs, for use in solar cell applications. Lastly, is presented the post-complexation formation, and subsequent photophysical study, of an iron Nheterocyclic carbene complex incorporating dihydroimidazolylidene carbenes rather than simple imidazolylidenes used for other complexes. This led to a metal centred excited state lifetime of 75 ps, compared to the excited state lifetime of 9 ps for the non-hydrogenated parent complex. This strategy was not by itself adequate to improve the charge transfer state lifetime of the complex.

Keywords: complexation ; dye-senstised solar cell ; earth-abundant ; electron transfer ; iron ; iron complex ; ligand synthesis ; N-heterocyclic carbene ; photosensitiser ; photovoltaics

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Product Details of [ 685517-71-9 ]

CAS No. :685517-71-9
Formula : C5H2F2IN
M.W : 240.98
SMILES Code : IC1=CC(F)=NC(F)=C1
MDL No. :MFCD11977432
InChI Key :AXPNCSVJCFXRBC-UHFFFAOYSA-N
Pubchem ID :21747365

Safety of [ 685517-71-9 ]

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

Computational Chemistry of [ 685517-71-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 36.87
TPSA ?

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

12.89 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.8
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

2.37
Log Po/w (WLOGP)?

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

2.8
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.

2.28
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

3.24
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.5

Water Solubility

Log S (ESOL):?

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

-3.32
Solubility 0.115 mg/ml ; 0.000478 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-2.28
Solubility 1.26 mg/ml ; 0.00523 mol/l
Class?

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

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

-3.54
Solubility 0.0695 mg/ml ; 0.000288 mol/l
Class?

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

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

 No
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

 No
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

 No
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

 No
Log Kp (skin permeation)?

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

-6.09 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

2.0 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<1.0
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)

 2.03

Application In Synthesis of [ 685517-71-9 ]

* 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.

  • Downstream synthetic route of [ 685517-71-9 ]

[ 685517-71-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 685517-71-9 ]
  • [ 4151-80-8 ]
  • 4,4'-bis(2,6-difluoropyridin-4-yl)-1,1'-biphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; for 14h;Reflux; A mixture of 4,4-biphenyldiboronic acid (25mg, 0.10mmol) and 2,6-difluoro-4-iodopyridine (50mg, 0.21mmol) was added to a suspension of Pd (PPh3)4 (14mg, 0.012mmol) in 1,2-dimethoxyethane (4mL) and aqueous Na2CO3 (0.5mL, 2mol/L). The mixture was subsequently maintained at reflux for 14h, allowed to cool, poured into H2O (10mL), and extracted with CH2Cl2 (3×30mL). The organic extracts were dried (MgSO4), concentrated in vacuo, and the residue was purified by column chromatography (CH2Cl2/pentane=1:9, v/v) to give the product as a white powder (32mg, 82%). 1H NMR (400MHz, DMSO-d6): delta 8.00 (dd, 8H, J=8.5, 38.9), 7.65 (s, 4H). 19F NMR (376MHz, CDCl3): delta -68.6. MALDI-TOF-MS m/z calcd. for C22H12F4N2 [M+]: 380.094, found: 379.848. MP: 240-242C.
  • 2
  • [ 685517-71-9 ]
  • [ 109-11-5 ]
  • 4-(6-fluoro-4-iodopyridin-2-yl)morpholin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With potassium tert-butylate; In tetrahydrofuran; toluene; at 0 - 80℃; for 5h;Inert atmosphere; To a solution of <strong>[109-11-5]morpholin-3-one</strong> (0.92 g, 9.13 mmol) in toluene (20 mL) was added t-BuOK in THF (8.3 mL, 8.30 mmol, 1 M) dropwise at 0oC under nitrogen atmosphere. To the above mixture was added 2,6-difluoro-4-iodopyridine (2.00 g, 8.30 mmol) at room temperature. The resulting mixture was stirred for 5 h at 80 C. The reaction was quenched with water (20 mL) at 0 C. The resulting mixture was extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with brine (3 x 50 mL), dried over anhydrous Na2SO4. After filtration, the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, eluted with hexane/EtOAc (1/1) to afford 4-(6-fluoro-4-iodopyridin- 2-yl) <strong>[109-11-5]morpholin-3-one</strong> (2.00 g, 74%) as a white solid. MS ESI calculated for C9H8FIN2O2[M + H]+, 322.96, found 323.00.1H NMR (400 MHz, chloroform-d) δ 8.63 (t, J = 1.2 Hz, 1H), 7.15 (dd, J = 3.3, 1.0 Hz, 1H), 4.36 (s, 2H), 4.03 (s, 4H).
 

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