9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole

C41H40BrN3 — CID 155244081

IUPAC9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole
SMILESCc1cccc(C)c1-c1nc2ccccc2n1-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1Br
InChIInChI=1S/C41H40BrN3/c1-25-13-11-14-26(2)37(25)39-43-31-15-9-10-16-34(31)45(39)36-18-12-17-35(38(36)42)44-32-21-19-27(40(3,4)5)23-29(32)30-24-28(41(6,7)8)20-22-33(30)44/h9-24H,1-8H3
InChIKeyMYOVNFXVNWRHIA-UHFFFAOYSA-N
MW654.70 g/mol
LogP11.76
Rot. Bonds3

About 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole

9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole (PubChem CID 155244081) has the molecular formula C41H40BrN3 and a molecular weight of 654.70 g/mol. Its IUPAC name is 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole
PubChem CID155244081
Molecular FormulaC41H40BrN3
Molecular Weight654.70 g/mol
Exact Mass653.24
IUPAC Name9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole
SMILESCc1cccc(C)c1-c1nc2ccccc2n1-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1Br
InChIInChI=1S/C41H40BrN3/c1-25-13-11-14-26(2)37(25)39-43-31-15-9-10-16-34(31)45(39)36-18-12-17-35(38(36)42)44-32-21-19-27(40(3,4)5)23-29(32)30-24-28(41(6,7)8)20-22-33(30)44/h9-24H,1-8H3
InChIKeyMYOVNFXVNWRHIA-UHFFFAOYSA-N
XLogP11.76
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.70
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-[5-tert-butyl-2-(4-tert-butyl-2,6-dimethylphenyl)benzimidazol-1-yl]-N-(4-tert-butylphenyl)-N-(3-carbazol-9-ylphenyl)aniline
CID 155244101
3,6-ditert-butyl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 102188971
9-[4-[2-[3-[1-[4-[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]benzimidazol-2-yl]phenyl]benzimidazol-1-yl]phenyl]-3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazole
CID 153452165
11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole
CID 164534099
3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane
CID 155714752
1,4-bis(3,6-ditert-butylcarbazol-9-yl)phenazine
CID 140917926
2-[3,5-bis[1-(2-methylphenyl)benzimidazol-2-yl]phenyl]-1-(2-methylphenyl)benzimidazole
CID 23399455
1-(2-methylphenyl)-2-phenylbenzimidazole
CID 59359524
3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 170672621
1-(2-methylphenyl)-2-[10-(4-methylphenyl)anthracen-9-yl]benzimidazole
CID 89265079
7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one
CID 91160153
9-[3-carbazol-9-yl-5-[3-(4-carbazol-9-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole;9-[3-carbazol-9-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]carbazole;9-[4-[3-(4-carbazol-9-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole;3,6-ditert-butyl-9-[4-[3-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole
CID 159243159

Frequently Asked Questions

What is the IUPAC name of 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole (CID 155244081) is 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole is Cc1cccc(C)c1-c1nc2ccccc2n1-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1Br.
What is the InChIKey of 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole?
The InChIKey is MYOVNFXVNWRHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40BrN3/c1-25-13-11-14-26(2)37(25)39-43-31-15-9-10-16-34(31)45(39)36-18-12-17-35(38(36)42)44-32-21-19-27(40(3,4)5)23-29(32)30-24-28(41(6,7)8)20-22-33(30)44/h9-24H,1-8H3.
What are the key properties of 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole?
9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole has a molecular weight of 654.70 g/mol, XLogP of 11.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 155244081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).