2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile

C39H36N2 — CID 150303541

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C39H36N2/c1-38(2,3)30-17-19-35-33(23-30)34-24-31(39(4,5)6)18-20-36(34)41(35)37-29(25-40)21-28(26-13-9-7-10-14-26)22-32(37)27-15-11-8-12-16-27/h7-24H,1-6H3
InChIKeyGKCRWQPXMIADQY-UHFFFAOYSA-N
MW532.73 g/mol
LogP10.58
Rot. Bonds3

About 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile

2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile (PubChem CID 150303541) has the molecular formula C39H36N2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
PubChem CID150303541
Molecular FormulaC39H36N2
Molecular Weight532.73 g/mol
Exact Mass532.29
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C39H36N2/c1-38(2,3)30-17-19-35-33(23-30)34-24-31(39(4,5)6)18-20-36(34)41(35)37-29(25-40)21-28(26-13-9-7-10-14-26)22-32(37)27-15-11-8-12-16-27/h7-24H,1-6H3
InChIKeyGKCRWQPXMIADQY-UHFFFAOYSA-N
XLogP10.58
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 118927648
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
2-carbazol-9-yl-5-(4,6-diphenyl-2-pyridinyl)-3-phenylbenzonitrile
CID 175219321
4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903134
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-[2'-[4-(3-tert-butyl-6-phenylcarbazol-9-yl)-3-cyano-5-isocyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-3-isocyanobenzonitrile
CID 140704973
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
3,6-ditert-butyl-9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146281005
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile
CID 140903115
3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile
CID 155131622
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile (CID 150303541) is 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile?
The InChIKey is GKCRWQPXMIADQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2/c1-38(2,3)30-17-19-35-33(23-30)34-24-31(39(4,5)6)18-20-36(34)41(35)37-29(25-40)21-28(26-13-9-7-10-14-26)22-32(37)27-15-11-8-12-16-27/h7-24H,1-6H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile?
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile has a molecular weight of 532.73 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile is sourced from PubChem (CID 150303541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).