3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile

C42H33N3 — CID 158960856

IUPAC3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(C)c(-c2cccc(C#N)c2)cc1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C42H33N3/c1-25-9-13-37-33(17-25)34-18-26(2)10-14-38(34)44(37)41-21-29(5)32(31-8-6-7-30(22-31)24-43)23-42(41)45-39-15-11-27(3)19-35(39)36-20-28(4)12-16-40(36)45/h6-23H,1-5H3
InChIKeyXWANROYDHRIECA-UHFFFAOYSA-N
MW579.75 g/mol
LogP10.96
Rot. Bonds3

About 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile

3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile (PubChem CID 158960856) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile
PubChem CID158960856
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(C)c(-c2cccc(C#N)c2)cc1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C42H33N3/c1-25-9-13-37-33(17-25)34-18-26(2)10-14-38(34)44(37)41-21-29(5)32(31-8-6-7-30(22-31)24-43)23-42(41)45-39-15-11-27(3)19-35(39)36-20-28(4)12-16-40(36)45/h6-23H,1-5H3
InChIKeyXWANROYDHRIECA-UHFFFAOYSA-N
XLogP10.96
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile
CID 155377784
3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile
CID 155646748
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155378016
3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377828
3-[4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[4,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[5-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile;3-[4-[2-(3,5-dimethylphenyl)carbazol-9-yl]-2-methyl-5-[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 159918160
3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155647004
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
CID 139552696
4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 155377735
2-(3-cyanophenyl)-4,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 155377782

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile?
The IUPAC name of 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile (CID 158960856) is 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile.
What is the SMILES notation for 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile?
The canonical SMILES for 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(C)c(-c2cccc(C#N)c2)cc1-n1c2ccc(C)cc2c2cc(C)ccc21.
What is the InChIKey of 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile?
The InChIKey is XWANROYDHRIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3/c1-25-9-13-37-33(17-25)34-18-26(2)10-14-38(34)44(37)41-21-29(5)32(31-8-6-7-30(22-31)24-43)23-42(41)45-39-15-11-27(3)19-35(39)36-20-28(4)12-16-40(36)45/h6-23H,1-5H3.
What are the key properties of 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile?
3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile has a molecular weight of 579.75 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile is sourced from PubChem (CID 158960856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).