4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile

C40H35N3 — CID 140903134

IUPAC4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(C#N)c(C#N)c2)c(-c2ccccc2)c1
InChIInChI=1S/C40H35N3/c1-39(2,3)30-14-18-37-35(21-30)36-22-31(40(4,5)6)15-19-38(36)43(37)32-16-17-33(34(23-32)26-10-8-7-9-11-26)27-12-13-28(24-41)29(20-27)25-42/h7-23H,1-6H3
InChIKeyAASAOYPWFYDVEE-UHFFFAOYSA-N
MW557.74 g/mol
LogP10.46
Rot. Bonds3

About 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile

4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile (PubChem CID 140903134) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
PubChem CID140903134
Molecular FormulaC40H35N3
Molecular Weight557.74 g/mol
Exact Mass557.28
IUPAC Name4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(C#N)c(C#N)c2)c(-c2ccccc2)c1
InChIInChI=1S/C40H35N3/c1-39(2,3)30-14-18-37-35(21-30)36-22-31(40(4,5)6)15-19-38(36)43(37)32-16-17-33(34(23-32)26-10-8-7-9-11-26)27-12-13-28(24-41)29(20-27)25-42/h7-23H,1-6H3
InChIKeyAASAOYPWFYDVEE-UHFFFAOYSA-N
XLogP10.46
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile 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-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile
CID 140903204
5-(3-tert-butylcarbazol-9-yl)-2-[4-[4-(3-tert-butylcarbazol-9-yl)-2-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170525
4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 138565463
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile
CID 140903115
2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-[5-(3,6-ditert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496037
5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476705
4-(3-tert-butylcarbazol-9-yl)-2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003329
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 158710586
2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 170664954
5-(3-tert-butylcarbazol-9-yl)-2-[4-[2-(3-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170476
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903142

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile (CID 140903134) is 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(C#N)c(C#N)c2)c(-c2ccccc2)c1.
What is the InChIKey of 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile?
The InChIKey is AASAOYPWFYDVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3/c1-39(2,3)30-14-18-37-35(21-30)36-22-31(40(4,5)6)15-19-38(36)43(37)32-16-17-33(34(23-32)26-10-8-7-9-11-26)27-12-13-28(24-41)29(20-27)25-42/h7-23H,1-6H3.
What are the key properties of 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile?
4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile has a molecular weight of 557.74 g/mol, XLogP of 10.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 140903134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).