3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile

C40H26N4 — CID 142465962

IUPAC3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2)c(-n2c3ccccc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C40H26N4/c1-25-14-17-37-32(20-25)30-10-3-5-12-35(30)43(37)39-19-16-29(28-9-7-8-27(22-28)23-41)40(34(39)24-42)44-36-13-6-4-11-31(36)33-21-26(2)15-18-38(33)44/h3-22H,1-2H3
InChIKeyBFQUXLXEUZRSAI-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.91
Rot. Bonds3

About 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile

3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile (PubChem CID 142465962) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
PubChem CID142465962
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2)c(-n2c3ccccc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C40H26N4/c1-25-14-17-37-32(20-25)30-10-3-5-12-35(30)43(37)39-19-16-29(28-9-7-8-27(22-28)23-41)40(34(39)24-42)44-36-13-6-4-11-31(36)33-21-26(2)15-18-38(33)44/h3-22H,1-2H3
InChIKeyBFQUXLXEUZRSAI-UHFFFAOYSA-N
XLogP9.91
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyanophenyl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 146238082
2,6-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(3-cyanophenyl)benzonitrile
CID 155377754
3-(3-cyanophenyl)-2,6-bis[2-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 148620715
3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163
3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile
CID 155646748
3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile
CID 157387671
3-(3-cyano-5-methylphenyl)-2,6-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 155427570
2,6-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-cyanophenyl)benzonitrile
CID 155377775
3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile
CID 158960856
2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162611014
9-[3-[3-(2-carbazol-9-yl-4-cyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 167280274
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile (CID 142465962) is 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2)c(-n2c3ccccc3c3cc(C)ccc32)c1C#N.
What is the InChIKey of 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile?
The InChIKey is BFQUXLXEUZRSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-25-14-17-37-32(20-25)30-10-3-5-12-35(30)43(37)39-19-16-29(28-9-7-8-27(22-28)23-41)40(34(39)24-42)44-36-13-6-4-11-31(36)33-21-26(2)15-18-38(33)44/h3-22H,1-2H3.
What are the key properties of 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile?
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile has a molecular weight of 562.68 g/mol, XLogP of 9.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 142465962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).