2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile

C32H8N14O — CID 156623484

About 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile

2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile (PubChem CID 156623484) has the molecular formula C32H8N14O and a molecular weight of 604.51 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile
• PubChem CID: 156623484
• Molecular Formula: C32H8N14O
• Molecular Weight: 604.51 g/mol
• Exact Mass: 604.10
• IUPAC Name: 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile
• SMILES: [C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(C(C#N)=C2N=c3cc(C#N)c(C#N)cc3=N2)nc(-c2nc3ccccc3o2)n1
• InChI: InChI=1S/C32H8N14O/c1-37-20-10-24-23(9-17(20)13-35)41-29(42-24)26(38-2)30-44-28(45-31(46-30)32-43-19-5-3-4-6-25(19)47-32)18(14-36)27-39-21-7-15(11-33)16(12-34)8-22(21)40-27/h3-10H/b29-26-
• InChIKey: VVUNDTLKFXSOBP-WCTVFOPTSA-N
• XLogP: 2.49
• TPSA: 218.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile?

The IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile (CID 156623484) is 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile.

What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile?

The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile is [C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(C(C#N)=C2N=c3cc(C#N)c(C#N)cc3=N2)nc(-c2nc3ccccc3o2)n1.

What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile?

The InChIKey is VVUNDTLKFXSOBP-WCTVFOPTSA-N. The full InChI is InChI=1S/C32H8N14O/c1-37-20-10-24-23(9-17(20)13-35)41-29(42-24)26(38-2)30-44-28(45-31(46-30)32-43-19-5-3-4-6-25(19)47-32)18(14-36)27-39-21-7-15(11-33)16(12-34)8-22(21)40-27/h3-10H/b29-26-.

What are the key properties of 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile?

2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile has a molecular weight of 604.51 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile is sourced from PubChem (CID 156623484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).