3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile

C38H22N4 — CID 155645685

IUPAC3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1ccc2c(c1)c1ccccc1n2-c1ccc2c3ccccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C38H22N4/c1-40-33-15-9-10-26(24-39)38(33)25-18-21-36-32(22-25)30-14-6-8-17-35(30)42(36)28-19-20-31-29-13-5-7-16-34(29)41(37(31)23-28)27-11-3-2-4-12-27/h2-23H
InChIKeyMNUFKIPEBKKTCC-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.97
Rot. Bonds3

About 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile

3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile (PubChem CID 155645685) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
PubChem CID155645685
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1ccc2c(c1)c1ccccc1n2-c1ccc2c3ccccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C38H22N4/c1-40-33-15-9-10-26(24-39)38(33)25-18-21-36-32(22-25)30-14-6-8-17-35(30)42(36)28-19-20-31-29-13-5-7-16-34(29)41(37(31)23-28)27-11-3-2-4-12-27/h2-23H
InChIKeyMNUFKIPEBKKTCC-UHFFFAOYSA-N
XLogP9.97
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile 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-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645644
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
2-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760
2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645790
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
2-(5,7-diphenylindolo[2,3-b]carbazol-6-yl)-3-isocyanobenzonitrile
CID 140877447
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645713
2-[8-(2-cyanophenyl)-9-phenylcarbazol-2-yl]benzene-1,3-dicarbonitrile;2-[9-(3,5-diphenylphenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile;2-[7-(2-isocyanophenyl)-9-phenylcarbazol-2-yl]benzene-1,3-dicarbonitrile;3-isocyano-2-(3,6,9-triphenylcarbazol-2-yl)benzonitrile;2-[6-phenyl-9-(3-phenylphenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 159146349

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile?
The IUPAC name of 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile (CID 155645685) is 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile.
What is the SMILES notation for 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile?
The canonical SMILES for 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1ccc2c(c1)c1ccccc1n2-c1ccc2c3ccccc3n(-c3ccccc3)c2c1.
What is the InChIKey of 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile?
The InChIKey is MNUFKIPEBKKTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-40-33-15-9-10-26(24-39)38(33)25-18-21-36-32(22-25)30-14-6-8-17-35(30)42(36)28-19-20-31-29-13-5-7-16-34(29)41(37(31)23-28)27-11-3-2-4-12-27/h2-23H.
What are the key properties of 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile?
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile has a molecular weight of 534.62 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155645685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).