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

C42H30N4 — CID 155646748

IUPAC3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccc(C)cc3c3cc(C)ccc32)ccc(-c2cccc(C#N)c2)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C42H30N4/c1-25-9-14-36-32(19-25)33-20-26(2)10-15-37(33)45(36)40-18-13-31(30-8-6-7-29(23-30)24-43)42(41(40)44-5)46-38-16-11-27(3)21-34(38)35-22-28(4)12-17-39(35)46/h6-23H,1-4H3
InChIKeyUXESHQAWGXAQHY-UHFFFAOYSA-N
MW590.73 g/mol
LogP11.20
Rot. Bonds3

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

3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile (PubChem CID 155646748) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile
PubChem CID155646748
Molecular FormulaC42H30N4
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Name3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccc(C)cc3c3cc(C)ccc32)ccc(-c2cccc(C#N)c2)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C42H30N4/c1-25-9-14-36-32(19-25)33-20-26(2)10-15-37(33)45(36)40-18-13-31(30-8-6-7-29(23-30)24-43)42(41(40)44-5)46-38-16-11-27(3)21-34(38)35-22-28(4)12-17-39(35)46/h6-23H,1-4H3
InChIKeyUXESHQAWGXAQHY-UHFFFAOYSA-N
XLogP11.20
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 155646915
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159105255
3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile
CID 158960856
4-[6-(2-cyano-4-isocyanophenyl)-9-[3-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-4-(3-cyano-5-methylphenyl)-2-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 158026326
3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile
CID 157387671
2,6-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(3-cyanophenyl)benzonitrile
CID 155377754
4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 162073554
3-(3-cyanophenyl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 146238082
3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170664635
3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile
CID 157225385
3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile (CID 155646748) is 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile is [C-]#[N+]c1c(-n2c3ccc(C)cc3c3cc(C)ccc32)ccc(-c2cccc(C#N)c2)c1-n1c2ccc(C)cc2c2cc(C)ccc21.
What is the InChIKey of 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile?
The InChIKey is UXESHQAWGXAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c1-25-9-14-36-32(19-25)33-20-26(2)10-15-37(33)45(36)40-18-13-31(30-8-6-7-29(23-30)24-43)42(41(40)44-5)46-38-16-11-27(3)21-34(38)35-22-28(4)12-17-39(35)46/h6-23H,1-4H3.
What are the key properties of 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile?
3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile has a molecular weight of 590.73 g/mol, XLogP of 11.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile is sourced from PubChem (CID 155646748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).