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

C31H12N12 — CID 159720447

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

(2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile (PubChem CID 159720447) has the molecular formula C31H12N12 and a molecular weight of 552.52 g/mol. Its IUPAC name is (2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile
• PubChem CID: 159720447
• Molecular Formula: C31H12N12
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.13
• IUPAC Name: (2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])=NC(=C(C#N)c1nc(/C(C#N)=C3/N=c4cc(C)c(C#N)cc4=N3)nc(-c3ccccc3)n1)N=2
• InChI: InChI=1S/C31H12N12/c1-16-9-23-24(10-18(16)13-32)38-28(37-23)19(14-33)30-41-27(17-7-5-4-6-8-17)42-31(43-30)20(15-34)29-39-25-11-21(35-2)22(36-3)12-26(25)40-29/h4-12H,1H3/b28-19-
• InChIKey: KMLXXQCFZNMRGB-USHMODERSA-N
• XLogP: 3.11
• TPSA: 168.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile?

The IUPAC name of (2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile (CID 159720447) is (2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile.

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

The canonical SMILES for (2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile is [C-]#[N+]c1cc2c(cc1[N+]#[C-])=NC(=C(C#N)c1nc(/C(C#N)=C3/N=c4cc(C)c(C#N)cc4=N3)nc(-c3ccccc3)n1)N=2.

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

The InChIKey is KMLXXQCFZNMRGB-USHMODERSA-N. The full InChI is InChI=1S/C31H12N12/c1-16-9-23-24(10-18(16)13-32)38-28(37-23)19(14-33)30-41-27(17-7-5-4-6-8-17)42-31(43-30)20(15-34)29-39-25-11-21(35-2)22(36-3)12-26(25)40-29/h4-12H,1H3/b28-19-.

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

(2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile has a molecular weight of 552.52 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]-6-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 159720447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).