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

C21H12N4 — CID 168821657

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

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

4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile (PubChem CID 168821657) has the molecular formula C21H12N4 and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
PubChem CID168821657
Molecular FormulaC21H12N4
Molecular Weight320.36 g/mol
Exact Mass320.11
IUPAC Name4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(C#N)cc1-c1cc(-c2ccccc2)c(C)cn1
InChIInChI=1S/C21H12N4/c1-14-13-25-21(10-18(14)15-6-4-3-5-7-15)19-8-16(11-22)17(12-23)9-20(19)24-2/h3-10,13H,1H3
InChIKeyQSZMJKOLACKECD-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-(5-methyl-4-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

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile (CID 168821657) is 4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(C#N)cc1-c1cc(-c2ccccc2)c(C)cn1.
What is the InChIKey of 4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile?
The InChIKey is QSZMJKOLACKECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4/c1-14-13-25-21(10-18(14)15-6-4-3-5-7-15)19-8-16(11-22)17(12-23)9-20(19)24-2/h3-10,13H,1H3.
What are the key properties of 4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile?
4-isocyano-5-(5-methyl-4-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-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 168821657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).