2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile

C21H11N3 — CID 58954381

IUPAC2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3ccc(C#N)cc3)c2C#N)cc1
InChIInChI=1S/C21H11N3/c1-24-18-11-9-17(10-12-18)20-4-2-3-19(21(20)14-23)16-7-5-15(13-22)6-8-16/h2-12H
InChIKeyFPIQSPXPOJLTJF-UHFFFAOYSA-N
MW305.34 g/mol
LogP5.31
Rot. Bonds2

About 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile

2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile (PubChem CID 58954381) has the molecular formula C21H11N3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile.

Molecular Properties

Compound Name2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
PubChem CID58954381
Molecular FormulaC21H11N3
Molecular Weight305.34 g/mol
Exact Mass305.10
IUPAC Name2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3ccc(C#N)cc3)c2C#N)cc1
InChIInChI=1S/C21H11N3/c1-24-18-11-9-17(10-12-18)20-4-2-3-19(21(20)14-23)16-7-5-15(13-22)6-8-16/h2-12H
InChIKeyFPIQSPXPOJLTJF-UHFFFAOYSA-N
XLogP5.31
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.34
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-cyanophenyl)-6-(4-isocyanophenyl)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

4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 147505774
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
CID 59711145
CID 59711145
4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile
CID 123275587
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile
CID 58771637
9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603746
3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
CID 58947599

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile?
The IUPAC name of 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile (CID 58954381) is 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile.
What is the SMILES notation for 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile?
The canonical SMILES for 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile is [C-]#[N+]c1ccc(-c2cccc(-c3ccc(C#N)cc3)c2C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile?
The InChIKey is FPIQSPXPOJLTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3/c1-24-18-11-9-17(10-12-18)20-4-2-3-19(21(20)14-23)16-7-5-15(13-22)6-8-16/h2-12H.
What are the key properties of 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile?
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile has a molecular weight of 305.34 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile is sourced from PubChem (CID 58954381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).