4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine

C39H41N3 — CID 70658349

IUPAC4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCCC(C)(C)c1ccc2[nH]c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)C(C)(C)C)cc4)cc3c2c1
InChIInChI=1S/C39H41N3/c1-7-39(5,6)28-18-24-36-34(26-28)35-27-33(23-25-37(35)40-36)41(29-14-10-8-11-15-29)30-19-21-32(22-20-30)42(38(2,3)4)31-16-12-9-13-17-31/h8-27,40H,7H2,1-6H3
InChIKeyGTJMUYHFTHZOLW-UHFFFAOYSA-N
MW551.78 g/mol
LogP11.42
Rot. Bonds7

About 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine

4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 70658349) has the molecular formula C39H41N3 and a molecular weight of 551.78 g/mol. Its IUPAC name is 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID70658349
Molecular FormulaC39H41N3
Molecular Weight551.78 g/mol
Exact Mass551.33
IUPAC Name4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCCC(C)(C)c1ccc2[nH]c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)C(C)(C)C)cc4)cc3c2c1
InChIInChI=1S/C39H41N3/c1-7-39(5,6)28-18-24-36-34(26-28)35-27-33(23-25-37(35)40-36)41(29-14-10-8-11-15-29)30-19-21-32(22-20-30)42(38(2,3)4)31-16-12-9-13-17-31/h8-27,40H,7H2,1-6H3
InChIKeyGTJMUYHFTHZOLW-UHFFFAOYSA-N
XLogP11.42
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143918142
6-tert-butyl-N-phenyl-N-(2-phenylphenyl)-9H-carbazol-3-amine
CID 58827483
9-N,10-N-bis[4-(2-methylbutan-2-yl)phenyl]-9-N,10-N-diphenylanthracene-9,10-diamine
CID 134483225
N,4-ditert-butyl-N-phenylaniline
CID 91172141
6,7-dimethyl-N-phenyl-N-(4-phenylphenyl)-9H-carbazol-3-amine
CID 143420423
3-N,3-N,6-N,6-N-tetrakis[4-(dimethylamino)phenyl]-9H-carbazole-3,6-diamine
CID 58925352
4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 130270116
1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine
CID 144692080
N,N-diphenyl-9H-pyrido[3,4-b]indol-6-amine
CID 167339450
4-(9H-carbazol-3-yl)-N,N-diphenylaniline;ethane
CID 144639434
bromoethane;4-(9H-carbazol-3-yl)-N,N-diphenylaniline
CID 144639430
4-tert-butyl-N,N-diphenylaniline
CID 11312667

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine (CID 70658349) is 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine is CCC(C)(C)c1ccc2[nH]c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)C(C)(C)C)cc4)cc3c2c1.
What is the InChIKey of 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is GTJMUYHFTHZOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3/c1-7-39(5,6)28-18-24-36-34(26-28)35-27-33(23-25-37(35)40-36)41(29-14-10-8-11-15-29)30-19-21-32(22-20-30)42(38(2,3)4)31-16-12-9-13-17-31/h8-27,40H,7H2,1-6H3.
What are the key properties of 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine?
4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 551.78 g/mol, XLogP of 11.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 70658349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).