3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline

C38H38N2 — CID 175173187

IUPAC3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C38H38N2/c1-37(2,3)27-20-22-35-33(24-27)34-25-28(38(4,5)6)21-23-36(34)40(35)32-19-13-18-31(26-32)39(29-14-9-7-10-15-29)30-16-11-8-12-17-30/h7-26H,1-6H3
InChIKeyWAOUQTNPZGYODK-UHFFFAOYSA-N
MW522.74 g/mol
LogP10.85
Rot. Bonds4

About 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline

3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline (PubChem CID 175173187) has the molecular formula C38H38N2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
PubChem CID175173187
Molecular FormulaC38H38N2
Molecular Weight522.74 g/mol
Exact Mass522.30
IUPAC Name3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C38H38N2/c1-37(2,3)27-20-22-35-33(24-27)34-25-28(38(4,5)6)21-23-36(34)40(35)32-19-13-18-31(26-32)39(29-14-9-7-10-15-29)30-16-11-8-12-17-30/h7-26H,1-6H3
InChIKeyWAOUQTNPZGYODK-UHFFFAOYSA-N
XLogP10.85
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816003
4-N-[6-tert-butyl-9-(4-phenylphenyl)carbazol-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59844233
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
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
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 126498124
3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine
CID 89336918
N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 87401325
N,9-diphenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]carbazol-3-amine
CID 168810563
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline
CID 155317932
1-N,3-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-1-N,3-N-dinaphthalen-1-ylbenzene-1,3-diamine
CID 59816073

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline?
The IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline (CID 175173187) is 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline.
What is the SMILES notation for 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline?
The canonical SMILES for 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline?
The InChIKey is WAOUQTNPZGYODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2/c1-37(2,3)27-20-22-35-33(24-27)34-25-28(38(4,5)6)21-23-36(34)40(35)32-19-13-18-31(26-32)39(29-14-9-7-10-15-29)30-16-11-8-12-17-30/h7-26H,1-6H3.
What are the key properties of 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline?
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline has a molecular weight of 522.74 g/mol, XLogP of 10.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline is sourced from PubChem (CID 175173187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).