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Chemical Structure| 131222-99-6 Chemical Structure| 131222-99-6
Chemical Structure| 131222-99-6

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CAS No.: 131222-99-6

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Product Details of [ 131222-99-6 ]

CAS No. :131222-99-6
Formula : C18H10Br2
M.W : 386.08
SMILES Code : BrC1=CC2=C3C=CC=CC3=C(Br)C=C2C4=CC=CC=C14
MDL No. :MFCD00092281
InChI Key :RULVBMDEPWAFIN-UHFFFAOYSA-N
Pubchem ID :3286225

Safety of [ 131222-99-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302
Precautionary Statements:P280-P305+P351+P338

Calculated chemistry of [ 131222-99-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 20
Num. arom. heavy atoms 18
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 94.36
TPSA ?

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

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

3.43
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

7.05
Log Po/w (WLOGP)?

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

6.67
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.

6.27
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

6.37
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

5.96

Water Solubility

Log S (ESOL):?

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

-7.34
Solubility 0.0000176 mg/ml ; 0.0000000456 mol/l
Class?

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

Poorly soluble
Log S (Ali)?

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

-6.87
Solubility 0.0000524 mg/ml ; 0.000000136 mol/l
Class?

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

Poorly 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

-9.06
Solubility 0.000000335 mg/ml ; 0.0000000009 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

 Low
BBB permeant?

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

 No
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

 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

 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.

-3.65 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

 1.0
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

 1.0
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

 2.0
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

1.0 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)

 1.66

Application In Synthesis of [ 131222-99-6 ]

* 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 [ 131222-99-6 ]

[ 131222-99-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 626-13-1 ]
  • [ 131222-99-6 ]
  • tetra-m-tolylchrysene-6,12-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With tri-tert-butyl phosphine; sodium t-butanolate;palladium diacetate; In toluene; at 100℃; Under argon flow, 6,12-dibromochrysene (3.8 g, 10 mmol), <strong>[626-13-1]m,m'-ditolylamine</strong> (4.9 g, 25 mmol), palladium acetate (0.03 g, 1.5 mol %), tri-t-butylphosphine (0.06 g, 3 mol %), t-butoxysodium (2.4 g, 25 mmol), and anhydrous toluene (100 mL) were added to a 300-mL three-neck flask equipped with a condenser, and the mixture was heated overnight at 100 C. with stirring. After completion of reaction, precipitated crystals were collected through filtration, followed by washing with toluene (50 mL) and methanol (100 mL), to thereby yield 5.5 g of a pale yellow powder. The powder was identified as compound (6) through an NMR spectrum (see FIG. 4) and an FD-MS (yield: 89%). The NMR spectrum was obtained under the same conditions as employed in Synthesis Example 1.
50% With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate; In toluene; at 110℃; for 10.0h;Inert atmosphere; Di-o-tolyl-amine 1.33 g (6.77 mmol), 6,12-dibromochrysene 1.0 g(2.60 mmol), Pd(OAc)2 0.07 g (0.312 mmol), sodium tert-butoxide 1.5 g(15.6 mmol), and tri-tert-butylphosphine 0.37 mL (0.313 mmol) wereadded to 100 mL of anhydrous toluene in a 3-neck round bottom flaskunder a N2 atmosphere. The mixture was refluxed at 110 C for 10 h.After the reaction was finished, the mixture was extracted withchloroform and DI water. The organic layer was dried with anhydrous MgSO4 and filtered. The solvent was evaporated. The crude productwas purified by column chromatography on silica gel using toluene:hexane=1: 3. (0.8 g, Yield 50%) 1H NMR (300 MHz, THF): delta(ppm)8.63-8.60 (m, 2H), 8.14-8.11 (d, 1H), 7.58-7.52 (t, 1H), 7.47-7.42 (t,1H), 7.09-7.04 (t, 2H), 6.97 (s, 2H), 6.92-6.89 (d, 2H), 6.76-6.73 (d,2H), 2.18 (s, 6H). 13C-NMR (75 MHz, CDCl3): delta=148.88, 143.07,139.43, 132.27, 131.15, 129.35, 128.21, 127.35, 127.19, 125.53,124.08, 122.99, 119.61, 21.80; LRMS(EI, m/z): [M+] calc'd forC46H38N2, 618.30; found, 618; Elemental analysis calc'd (%) forC46H38N2: C 89.28, H 6.19, N 4.53; found: C 88.41, H 6.27, N 4.21%.
  • 2
  • [ 1036378-83-2 ]
  • [ 131222-99-6 ]
  • 6,12-bis(3',5'-diphenylphenyl)chrysene [ No CAS ]
  • 3
  • [ 1036378-83-2 ]
  • [ 131222-99-6 ]
  • 6-bromo-12-[1,1′;3′,1′′]terphenyl-5′-ylchrysene [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In toluene; for 3h;Inert atmosphere; Reflux; 9,12-dibromochrysene (4.0 g, 10.4 mmol), Compound 4 (4.08 g, 11.5 mmol) according to Synthesis Example 1, and Pd(PPh3)4 (0.48 g, 0.42 mmol) were dissolved in 500 mE of an anhydrous toluene solvent under a nitrogen atmosphere. 50 mE of a 2M K2C03 solution was added thereto. The obtained mixture was heated for 3 hours, while being refluxed under a nitrogen atmosphere. When a reaction was complete, the resultant was extracted with chloroform and distilled water and treated with anhydrous magnesium sulfate. The obtained resulting material was purified by using chloroform: hexane (a volume ratio of 1:7) as an eluting solvent through a silica gel colunm to obtain 1.28 g of a white solid (a yield of 23.0%).
  • 4
  • [ 870774-25-7 ]
  • [ 131222-99-6 ]
  • 6-(4-(1-naphthyl))phenyl-12-bromochrysene [ No CAS ]
YieldReaction ConditionsOperation in experiment
95.4% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; for 1.5h;Inert atmosphere; Reflux; In a 1000ml three bottles, with mechanical mixing,Ar gas protection,And 13.5 g (molecular weight: 384, 0.035 mol) of 6,12-dibromo Chrysene,4- (1-naphthyl) benzene boronic acid 8.7 g (molecular weight 248, 0.035 mol)Catalyst Pd (PPh3) 4 dosage1.8 g (molecular weight 1154, 0.001556 mol),Aqueous sodium carbonate solution 120 ml (2M)Toluene 250ml, ethanol 150ml.Stirring reflux, monitoring reaction with TLC,After reaction for 1.5 hs, the reaction was complete.Cooling, separating, drying, separating the product by column chromatography, eluting with 1: 5 ethyl acetate: petroleum ether,To give 17.5 g of a pale yellow solid 6- (4- (1-naphthyl) phenyl) -12-bromo Chrysene having a molecular weight of 508,Purity 97.2%, yield: 95.4%.
  • 5
  • [ 870774-25-7 ]
  • [ 131222-99-6 ]
  • C47H31N3 [ No CAS ]
  • 6
  • [ 867044-33-5 ]
  • [ 131222-99-6 ]
  • C37H23BrN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; for 20h;Inert atmosphere; Reflux; 31.4 g (100 mmol) of [4- (2-phenyl-1H-benzimidazol-1-yl) phenyl] boronic acid and 46.1 g (120 mmol) of 6,12-dibromotrile were added to a freshly dried 3000 mL In a double-mouthed bottle,Under nitrogen protection, 20.7 g (150 mmol) of anhydrous potassium carbonate, 2.31 g (2 mmol) of tetratriphenylphosphine palladium, 75 mL of water and 1200 mL of 1,4-dioxane were added.It was then heated under reflux for 20 h.After the reaction was completed, the temperature was lowered to room temperature, and the reaction system was poured into stirred 2 L ice water. At this time, a large amount of light yellow precipitates were generated. Vacuum filtration was performed under reduced pressure, and the filter cake was repeatedly washed with distilled water. Column chromatography was performed with dichloromethane as eluent to obtain a pale yellow mixed solid. Off-white gradient sublimation gave an off-white solid, 25.8 g, yield 45%.
 

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