2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile

C34H23N3 — CID 140705080

IUPAC2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
SMILES[C-]#[N+]c1c(C)c(C)cc(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C34H23N3/c1-22-18-28(21-35)34(33(36-3)23(22)2)37-31-16-14-26(24-10-6-4-7-11-24)19-29(31)30-20-27(15-17-32(30)37)25-12-8-5-9-13-25/h4-20H,1-2H3
InChIKeyRSIRDQDDGIRJMS-UHFFFAOYSA-N
MW473.58 g/mol
LogP9.16
Rot. Bonds3

About 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile

2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile (PubChem CID 140705080) has the molecular formula C34H23N3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile.

Molecular Properties

Compound Name2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
PubChem CID140705080
Molecular FormulaC34H23N3
Molecular Weight473.58 g/mol
Exact Mass473.19
IUPAC Name2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
SMILES[C-]#[N+]c1c(C)c(C)cc(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C34H23N3/c1-22-18-28(21-35)34(33(36-3)23(22)2)37-31-16-14-26(24-10-6-4-7-11-24)19-29(31)30-20-27(15-17-32(30)37)25-12-8-5-9-13-25/h4-20H,1-2H3
InChIKeyRSIRDQDDGIRJMS-UHFFFAOYSA-N
XLogP9.16
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile
CID 164835705
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile
CID 134447561
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole
CID 170670784
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
1,2-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-3-carbonitrile
CID 155131718

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile?
The IUPAC name of 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile (CID 140705080) is 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile.
What is the SMILES notation for 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile?
The canonical SMILES for 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile is [C-]#[N+]c1c(C)c(C)cc(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile?
The InChIKey is RSIRDQDDGIRJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3/c1-22-18-28(21-35)34(33(36-3)23(22)2)37-31-16-14-26(24-10-6-4-7-11-24)19-29(31)30-20-27(15-17-32(30)37)25-12-8-5-9-13-25/h4-20H,1-2H3.
What are the key properties of 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile?
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile has a molecular weight of 473.58 g/mol, XLogP of 9.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile is sourced from PubChem (CID 140705080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).