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

C57H57BrN4 — CID 155244101

IUPAC2-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
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1nc2cc(C(C)(C)C)ccc2n1-c1cccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(-n3c4ccccc4c4ccccc43)c2)c1Br
InChIInChI=1S/C57H57BrN4/c1-36-32-40(57(9,10)11)33-37(2)52(36)54-59-46-34-39(56(6,7)8)28-31-49(46)62(54)51-25-17-24-50(53(51)58)60(41-29-26-38(27-30-41)55(3,4)5)42-18-16-19-43(35-42)61-47-22-14-12-20-44(47)45-21-13-15-23-48(45)61/h12-35H,1-11H3
InChIKeyQBWYNPDWCOTNJL-UHFFFAOYSA-N
MW878.02 g/mol
LogP16.53
Rot. Bonds6

About 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

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 (PubChem CID 155244101) has the molecular formula C57H57BrN4 and a molecular weight of 878.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155244101
Molecular FormulaC57H57BrN4
Molecular Weight878.02 g/mol
Exact Mass876.38
IUPAC Name2-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
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1nc2cc(C(C)(C)C)ccc2n1-c1cccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(-n3c4ccccc4c4ccccc43)c2)c1Br
InChIInChI=1S/C57H57BrN4/c1-36-32-40(57(9,10)11)33-37(2)52(36)54-59-46-34-39(56(6,7)8)28-31-49(46)62(54)51-25-17-24-50(53(51)58)60(41-29-26-38(27-30-41)55(3,4)5)42-18-16-19-43(35-42)61-47-22-14-12-20-44(47)45-21-13-15-23-48(45)61/h12-35H,1-11H3
InChIKeyQBWYNPDWCOTNJL-UHFFFAOYSA-N
XLogP16.53
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.02
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole
CID 155244081
4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine
CID 129037843
1-N,3-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-1-N,3-N-dinaphthalen-1-ylbenzene-1,3-diamine
CID 59816073
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine
CID 59132897
9-(3-tert-butylphenyl)-3-[9-(3-tert-butylphenyl)carbazol-3-yl]carbazole;9-(4-tert-butylphenyl)-3-[9-(4-tert-butylphenyl)carbazol-3-yl]carbazole;N,N-diphenyl-3-[3-[9-[3-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline
CID 161395896
6-tert-butyl-N-(9-naphthalen-2-ylcarbazol-3-yl)-N,9-diphenylcarbazol-3-amine;6-tert-butyl-N-naphthalen-1-yl-9-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;6-tert-butyl-N-naphthalen-2-yl-9-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;6-tert-butyl-9-naphthalen-1-yl-N-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;6-tert-butyl-9-naphthalen-2-yl-N-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;6-tert-butyl-N-phenyl-N-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazol-3-amine
CID 159911430
4-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-[1-(3-methylphenyl)benzimidazol-2-yl]-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-[1-(4-methylphenyl)benzimidazol-2-yl]-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-(5-methyl-1-phenylbenzimidazol-2-yl)-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-(1-naphthalen-1-ylbenzimidazol-2-yl)-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-(1-naphthalen-2-ylbenzimidazol-2-yl)-N-phenylaniline
CID 161353163
2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane
CID 155714702
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
[9-(4-tert-butylphenyl)-6-triphenylsilylcarbazol-3-yl]-triphenylsilane;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;9-(3-carbazol-9-ylphenyl)carbazole;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 159459923
1-N,3-N-bis(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-3-N-naphthalen-1-yl-1-N-phenylbenzene-1,3-diamine
CID 88673327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)(C)C)cc(C)c1-c1nc2cc(C(C)(C)C)ccc2n1-c1cccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(-n3c4ccccc4c4ccccc43)c2)c1Br.
What is the InChIKey of 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?
The InChIKey is QBWYNPDWCOTNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57BrN4/c1-36-32-40(57(9,10)11)33-37(2)52(36)54-59-46-34-39(56(6,7)8)28-31-49(46)62(54)51-25-17-24-50(53(51)58)60(41-29-26-38(27-30-41)55(3,4)5)42-18-16-19-43(35-42)61-47-22-14-12-20-44(47)45-21-13-15-23-48(45)61/h12-35H,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 878.02 g/mol, XLogP of 16.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155244101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).