2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine

C82H58BBrN6O2 — CID 157087028

IUPAC2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(c2ccc3ccc4c5ncccc5cc5ccc2c3c54)OC1(C)C.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6c7ncccc7cc7ccc4c5c76)cc3)nc3ccccc32)cc1
InChIInChI=1S/C38H23N3.C25H22BNO2.C19H13BrN2/c1-2-8-29(9-3-1)41-34-11-5-4-10-33(34)40-38(41)26-14-12-24(13-15-26)30-19-16-25-17-21-32-36-27(18-20-31(30)35(25)36)23-28-7-6-22-39-37(28)32;1-24(2)25(3,4)29-26(28-24)20-12-9-15-7-11-19-22-16(8-10-18(20)21(15)22)14-17-6-5-13-27-23(17)19;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-23H;5-14H,1-4H3;1-13H
InChIKeyAEFAXNKTWQUVIR-UHFFFAOYSA-N
MW1250.12 g/mol
LogP20.69
Rot. Bonds6

About 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine

2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine (PubChem CID 157087028) has the molecular formula C82H58BBrN6O2 and a molecular weight of 1250.12 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine
PubChem CID157087028
Molecular FormulaC82H58BBrN6O2
Molecular Weight1250.12 g/mol
Exact Mass1248.39
IUPAC Name2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(c2ccc3ccc4c5ncccc5cc5ccc2c3c54)OC1(C)C.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6c7ncccc7cc7ccc4c5c76)cc3)nc3ccccc32)cc1
InChIInChI=1S/C38H23N3.C25H22BNO2.C19H13BrN2/c1-2-8-29(9-3-1)41-34-11-5-4-10-33(34)40-38(41)26-14-12-24(13-15-26)30-19-16-25-17-21-32-36-27(18-20-31(30)35(25)36)23-28-7-6-22-39-37(28)32;1-24(2)25(3,4)29-26(28-24)20-12-9-15-7-11-19-22-16(8-10-18(20)21(15)22)14-17-6-5-13-27-23(17)19;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-23H;5-14H,1-4H3;1-13H
InChIKeyAEFAXNKTWQUVIR-UHFFFAOYSA-N
XLogP20.69
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.12
LogP ≤ 520.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-(4-Bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium bromide
CID 9551998
10-(4-Bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium;bromide
CID 2319091
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
9-[3-[1-Phenyl-2-[4-(trifluoromethyl)carbazol-9-id-1-yl]benzimidazol-4-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)pyrido[2,3-b]indole;platinum(2+)
CID 176642397
2-(2-carbazol-9-id-1-yl-1-phenylbenzimidazol-4-yl)-7-[difluoro(phenyl)methyl]-9-(4-methyl-2-pyridinyl)-6-phenyl-1H-carbazol-1-ide;platinum(2+)
CID 176642581
1-[1-Phenyl-4-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzimidazol-2-yl]-4-(trifluoromethyl)carbazol-9-ide;platinum(2+);3-[3-(2,4,6-trimethylphenyl)phenyl]pyridine
CID 176642591
2-(2-carbazol-9-id-1-yl-1-phenylbenzimidazol-4-yl)-7-[difluoro(phenyl)methyl]-6-propan-2-yl-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 176642717
2-[1-phenyl-2-[3-phenyl-6-(2,4,6-trimethylphenyl)carbazol-9-id-1-yl]benzimidazol-4-yl]-9-pyridin-2-yl-7-(trifluoromethyl)-1H-carbazol-1-ide;platinum(2+)
CID 176642737
2-(2-carbazol-9-id-1-yl-1-phenylbenzimidazol-4-yl)-9-(4-methyl-2-pyridinyl)-6-phenyl-7-(trifluoromethyl)-1H-carbazol-1-ide;platinum(2+)
CID 176642754
2-(2-carbazol-9-id-1-yl-1-phenylbenzimidazol-4-yl)-8-methyl-6-(trifluoromethyl)-9-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
CID 176643000
2-(2-carbazol-9-id-1-yl-1-phenylbenzimidazol-4-yl)-7-[difluoro(phenyl)methyl]-9-(4-methyl-2-pyridinyl)-6-propan-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 176643051
2-(2-carbazol-9-id-1-yl-1-phenylbenzimidazol-4-yl)-7-[difluoro(phenyl)methyl]-6-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 176643460

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine?
The IUPAC name of 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine (CID 157087028) is 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine.
What is the SMILES notation for 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine?
The canonical SMILES for 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(c2ccc3ccc4c5ncccc5cc5ccc2c3c54)OC1(C)C.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6c7ncccc7cc7ccc4c5c76)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine?
The InChIKey is AEFAXNKTWQUVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3.C25H22BNO2.C19H13BrN2/c1-2-8-29(9-3-1)41-34-11-5-4-10-33(34)40-38(41)26-14-12-24(13-15-26)30-19-16-25-17-21-32-36-27(18-20-31(30)35(25)36)23-28-7-6-22-39-37(28)32;1-24(2)25(3,4)29-26(28-24)20-12-9-15-7-11-19-22-16(8-10-18(20)21(15)22)14-17-6-5-13-27-23(17)19;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-23H;5-14H,1-4H3;1-13H.
What are the key properties of 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine?
2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine has a molecular weight of 1250.12 g/mol, XLogP of 20.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-phenylbenzimidazole;3-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine is sourced from PubChem (CID 157087028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).