2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile

C31H9N13 — CID 156623570

About 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile

2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile (PubChem CID 156623570) has the molecular formula C31H9N13 and a molecular weight of 563.50 g/mol. Its IUPAC name is 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
• PubChem CID: 156623570
• Molecular Formula: C31H9N13
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.11
• IUPAC Name: 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])=NC(=C(C#N)c1nc(C(C#N)=C3N=c4cc(C#N)c(C#N)cc4=N3)nc(-c3ccccc3)n1)N=2
• InChI: InChI=1S/C31H9N13/c1-36-21-10-25-26(11-22(21)37-2)41-29(40-25)20(15-35)31-43-27(16-6-4-3-5-7-16)42-30(44-31)19(14-34)28-38-23-8-17(12-32)18(13-33)9-24(23)39-28/h3-11H
• InChIKey: OMSIPKAOVHPSJL-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 191.99 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile?

The IUPAC name of 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile (CID 156623570) is 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile.

What is the SMILES notation for 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile?

The canonical SMILES for 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile is [C-]#[N+]c1cc2c(cc1[N+]#[C-])=NC(=C(C#N)c1nc(C(C#N)=C3N=c4cc(C#N)c(C#N)cc4=N3)nc(-c3ccccc3)n1)N=2.

What is the InChIKey of 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile?

The InChIKey is OMSIPKAOVHPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H9N13/c1-36-21-10-25-26(11-22(21)37-2)41-29(40-25)20(15-35)31-43-27(16-6-4-3-5-7-16)42-30(44-31)19(14-34)28-38-23-8-17(12-32)18(13-33)9-24(23)39-28/h3-11H.

What are the key properties of 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile?

2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile has a molecular weight of 563.50 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile is sourced from PubChem (CID 156623570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).