3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile

C38H24N2 — CID 58947599

IUPAC3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2ccccc2)c(-c2cc(C#N)ccc2-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C38H24N2/c1-40-30-21-23-36(34-19-11-9-17-32(34)29-14-6-3-7-15-29)38(25-30)37-24-27(26-39)20-22-35(37)33-18-10-8-16-31(33)28-12-4-2-5-13-28/h2-25H
InChIKeyRJUZDYUZIFXPAN-UHFFFAOYSA-N
MW508.62 g/mol
LogP10.44
Rot. Bonds5

About 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile

3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile (PubChem CID 58947599) has the molecular formula C38H24N2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
PubChem CID58947599
Molecular FormulaC38H24N2
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2ccccc2)c(-c2cc(C#N)ccc2-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C38H24N2/c1-40-30-21-23-36(34-19-11-9-17-32(34)29-14-6-3-7-15-29)38(25-30)37-24-27(26-39)20-22-35(37)33-18-10-8-16-31(33)28-12-4-2-5-13-28/h2-25H
InChIKeyRJUZDYUZIFXPAN-UHFFFAOYSA-N
XLogP10.44
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)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

14,27-diisocyano-19,37-bis(2-phenylphenyl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,32-dicarbonitrile
CID 170525431
2-(2-phenylphenyl)benzene-1,4-dicarbonitrile
CID 126496747
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 169297037
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603912
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
3-isocyano-4-(3-phenyl-2-pyridinyl)benzonitrile
CID 168822050
9-oxofluorene-3-carbonitrile
CID 1237535

Frequently Asked Questions

What is the IUPAC name of 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile?
The IUPAC name of 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile (CID 58947599) is 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile.
What is the SMILES notation for 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile?
The canonical SMILES for 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile is [C-]#[N+]c1ccc(-c2ccccc2-c2ccccc2)c(-c2cc(C#N)ccc2-c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile?
The InChIKey is RJUZDYUZIFXPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2/c1-40-30-21-23-36(34-19-11-9-17-32(34)29-14-6-3-7-15-29)38(25-30)37-24-27(26-39)20-22-35(37)33-18-10-8-16-31(33)28-12-4-2-5-13-28/h2-25H.
What are the key properties of 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile?
3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile has a molecular weight of 508.62 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile is sourced from PubChem (CID 58947599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).