4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile

C21H12N4 — CID 168821648

IUPAC4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(C#N)cc1-c1cc(C)c(-c2ccccc2)cn1
InChIInChI=1S/C21H12N4/c1-14-8-21(25-13-19(14)15-6-4-3-5-7-15)18-9-16(11-22)17(12-23)10-20(18)24-2/h3-10,13H,1H3
InChIKeyWHRKBGSVHJYVAS-UHFFFAOYSA-N
MW320.36 g/mol
LogP5.02
Rot. Bonds2

About 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile

4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile (PubChem CID 168821648) has the molecular formula C21H12N4 and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
PubChem CID168821648
Molecular FormulaC21H12N4
Molecular Weight320.36 g/mol
Exact Mass320.11
IUPAC Name4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(C#N)cc1-c1cc(C)c(-c2ccccc2)cn1
InChIInChI=1S/C21H12N4/c1-14-8-21(25-13-19(14)15-6-4-3-5-7-15)18-9-16(11-22)17(12-23)10-20(18)24-2/h3-10,13H,1H3
InChIKeyWHRKBGSVHJYVAS-UHFFFAOYSA-N
XLogP5.02
TPSA64.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile 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-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
CID 168821657
iridium;tris(4-methyl-2,5-diphenylpyridine)
CID 158257140
2-(5-isocyano-1H-pyrazol-3-yl)-4-methyl-5-phenylpyridine
CID 140775447
4-(4,5-dimethyl-2-pyridinyl)-2-phenylbenzonitrile
CID 170284634
5-(4,5-dimethyl-2-pyridinyl)-2-phenylbenzonitrile
CID 70842748
2-isocyano-4-(5-phenyl-2-pyridinyl)benzonitrile
CID 168821775
ethane;4-methyl-2-(4-methylphenyl)-5-phenylpyridine
CID 142296902
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium
CID 168822045
3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile
CID 168821689
4-isocyano-3-(5-phenyl-2-pyridinyl)benzonitrile
CID 168822091
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile
CID 168821892
2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile
CID 153458243

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile (CID 168821648) is 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(C#N)cc1-c1cc(C)c(-c2ccccc2)cn1.
What is the InChIKey of 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile?
The InChIKey is WHRKBGSVHJYVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4/c1-14-8-21(25-13-19(14)15-6-4-3-5-7-15)18-9-16(11-22)17(12-23)10-20(18)24-2/h3-10,13H,1H3.
What are the key properties of 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile?
4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile has a molecular weight of 320.36 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 168821648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).