2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid

C50H42BBr3N6O2 — CID 157094021

IUPAC2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid
SMILESBrc1cc(-c2cccnc2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.Brc1cc(Br)cc(-c2nc3ccccc3n2-c2ccccc2)c1.C.C.OB(O)c1cccnc1
InChIInChI=1S/C24H16BrN3.C19H12Br2N2.C5H6BNO2.2CH4/c25-20-14-18(17-7-6-12-26-16-17)13-19(15-20)24-27-22-10-4-5-11-23(22)28(24)21-8-2-1-3-9-21;20-14-10-13(11-15(21)12-14)19-22-17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16;8-6(9)5-2-1-3-7-4-5;;/h1-16H;1-12H;1-4,8-9H;2*1H4
InChIKeyAEZMRCRSUDRKFV-UHFFFAOYSA-N
MW1009.45 g/mol
LogP12.77
Rot. Bonds6

About 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid

2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid (PubChem CID 157094021) has the molecular formula C50H42BBr3N6O2 and a molecular weight of 1009.45 g/mol. Its IUPAC name is 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid
PubChem CID157094021
Molecular FormulaC50H42BBr3N6O2
Molecular Weight1009.45 g/mol
Exact Mass1006.10
IUPAC Name2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid
SMILESBrc1cc(-c2cccnc2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.Brc1cc(Br)cc(-c2nc3ccccc3n2-c2ccccc2)c1.C.C.OB(O)c1cccnc1
InChIInChI=1S/C24H16BrN3.C19H12Br2N2.C5H6BNO2.2CH4/c25-20-14-18(17-7-6-12-26-16-17)13-19(15-20)24-27-22-10-4-5-11-23(22)28(24)21-8-2-1-3-9-21;20-14-10-13(11-15(21)12-14)19-22-17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16;8-6(9)5-2-1-3-7-4-5;;/h1-16H;1-12H;1-4,8-9H;2*1H4
InChIKeyAEZMRCRSUDRKFV-UHFFFAOYSA-N
XLogP12.77
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.45
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3,6-Dibromo-9-[4-(2-pyridin-2-ylbenzimidazol-1-yl)butyl]carbazole
CID 102308299
2-(4-Bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium
CID 2314593
2-(4-Bromophenyl)-1-[6-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium
CID 15588596
2-[2-Fluoro-5-[2-fluoro-3-(1-phenylbenzimidazol-2-yl)phenyl]-3-pyridinyl]-1-phenylbenzimidazole
CID 155351688
6-Bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine
CID 157174202
2-(3-bromo-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1-(3-methylphenyl)pyrrolo[2,3-a]carbazole;1-[3-(trifluoromethyl)phenyl]-10H-indeno[1,2-g]indole
CID 157949923
4,4'-Bis((2-(pyridin-2-yl)-1h-benzo[d]imidazol-1-yl)methyl)biphenyl
CID 129760881
Acetonitrile;bis(1-benzyl-3-pyridin-2-ylbenzimidazol-1-ium);dibromide
CID 139139817
1,4-[Bis(2-methylbenzimidazol-1-yl)methyl]benzene, (4-bromobenzacetoxime)2
CID 139145637
Acetonitrile;1-(pyridin-2-ylmethyl)-3-[[2,3,5,6-tetramethyl-4-[[3-(pyridin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]phenyl]methyl]benzimidazol-3-ium;dibromide
CID 139195601
2-[3-Bromo-5-[3-(2-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]-3-(2-phenylphenyl)imidazo[4,5-b]pyridine
CID 23391309
2-[3-Bromo-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine
CID 23391310

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid?
The IUPAC name of 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid (CID 157094021) is 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid.
What is the SMILES notation for 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid?
The canonical SMILES for 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid is Brc1cc(-c2cccnc2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.Brc1cc(Br)cc(-c2nc3ccccc3n2-c2ccccc2)c1.C.C.OB(O)c1cccnc1.
What is the InChIKey of 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid?
The InChIKey is AEZMRCRSUDRKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3.C19H12Br2N2.C5H6BNO2.2CH4/c25-20-14-18(17-7-6-12-26-16-17)13-19(15-20)24-27-22-10-4-5-11-23(22)28(24)21-8-2-1-3-9-21;20-14-10-13(11-15(21)12-14)19-22-17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16;8-6(9)5-2-1-3-7-4-5;;/h1-16H;1-12H;1-4,8-9H;2*1H4.
What are the key properties of 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid?
2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid has a molecular weight of 1009.45 g/mol, XLogP of 12.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;pyridin-3-ylboronic acid is sourced from PubChem (CID 157094021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).