1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine

C42H52N4 — CID 164912001

IUPAC1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine
SMILESCCCCn1c(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)nc2c(Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc21
InChIInChI=1S/C42H52N4/c1-12-13-21-45-37-16-14-15-34(43-31-24-29(41(6,7)8)23-30(25-31)42(9,10)11)38(37)44-39(45)46-35-19-17-27(2)22-32(35)33-26-28(40(3,4)5)18-20-36(33)46/h14-20,22-26,43H,12-13,21H2,1-11H3
InChIKeyAKIIMZUPVKZPMP-UHFFFAOYSA-N
MW612.91 g/mol
LogP11.88
Rot. Bonds6

About 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine

1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine (PubChem CID 164912001) has the molecular formula C42H52N4 and a molecular weight of 612.91 g/mol. Its IUPAC name is 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine.

Molecular Properties

Compound Name1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine
PubChem CID164912001
Molecular FormulaC42H52N4
Molecular Weight612.91 g/mol
Exact Mass612.42
IUPAC Name1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine
SMILESCCCCn1c(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)nc2c(Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc21
InChIInChI=1S/C42H52N4/c1-12-13-21-45-37-16-14-15-34(43-31-24-29(41(6,7)8)23-30(25-31)42(9,10)11)38(37)44-39(45)46-35-19-17-27(2)22-32(35)33-26-28(40(3,4)5)18-20-36(33)46/h14-20,22-26,43H,12-13,21H2,1-11H3
InChIKeyAKIIMZUPVKZPMP-UHFFFAOYSA-N
XLogP11.88
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.91
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine
CID 164912118
1-butyl-2-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)benzimidazol-4-amine
CID 164912050
1-butyl-N,2-dinaphthalen-1-ylbenzimidazol-4-amine
CID 164912077
1-butyl-N-methyl-2-naphthalen-1-ylbenzimidazol-4-amine
CID 164912027
3,6-ditert-butyl-9-hexylcarbazole
CID 146671988
3,6-ditert-butyl-9-heptylcarbazole
CID 146635987
9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
CID 59399788
6-butyl-3-methylbenzimidazolo[1,2-a]quinazolin-5-one
CID 154711899
[1-butyl-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene
CID 171734896
9-methyl-6-propylindolo[3,2-b]quinoxaline
CID 753381
N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine
CID 164845321
9-butyl-2,7-dimethylcarbazole
CID 129212268

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine?
The IUPAC name of 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine (CID 164912001) is 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine.
What is the SMILES notation for 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine?
The canonical SMILES for 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine is CCCCn1c(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)nc2c(Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc21.
What is the InChIKey of 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine?
The InChIKey is AKIIMZUPVKZPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4/c1-12-13-21-45-37-16-14-15-34(43-31-24-29(41(6,7)8)23-30(25-31)42(9,10)11)38(37)44-39(45)46-35-19-17-27(2)22-32(35)33-26-28(40(3,4)5)18-20-36(33)46/h14-20,22-26,43H,12-13,21H2,1-11H3.
What are the key properties of 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine?
1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine has a molecular weight of 612.91 g/mol, XLogP of 11.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3-tert-butyl-6-methylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)benzimidazol-4-amine is sourced from PubChem (CID 164912001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).