(2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile

C36H6N18 — CID 156623393

About (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile

(2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile (PubChem CID 156623393) has the molecular formula C36H6N18 and a molecular weight of 690.57 g/mol. Its IUPAC name is (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile
• PubChem CID: 156623393
• Molecular Formula: C36H6N18
• Molecular Weight: 690.57 g/mol
• Exact Mass: 690.10
• IUPAC Name: (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/N=c2ccc(-c3nc(-c4ccc5c(c4C#N)=N/C(=C(\C#N)[N+]#[C-])N=5)nc(-c4ccc5c(c4[N+]#[C-])=N/C(=C(\C#N)[N+]#[C-])N=5)n3)c(C#N)c2=N1
• InChI: InChI=1S/C36H6N18/c1-42-24(13-39)34-46-21-8-5-16(19(11-37)27(21)49-34)31-52-32(17-6-9-22-28(20(17)12-38)50-35(47-22)25(14-40)43-2)54-33(53-31)18-7-10-23-30(29(18)45-4)51-36(48-23)26(15-41)44-3/h5-10H/b34-24-,35-25+,36-26+
• InChIKey: FAVJJJQLCSJGOD-RLDMPTJASA-N
• XLogP: 1.76
• TPSA: 249.22 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile?

The IUPAC name of (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile (CID 156623393) is (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile.

What is the SMILES notation for (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile?

The canonical SMILES for (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile is [C-]#[N+]/C(C#N)=C1/N=c2ccc(-c3nc(-c4ccc5c(c4C#N)=N/C(=C(\C#N)[N+]#[C-])N=5)nc(-c4ccc5c(c4[N+]#[C-])=N/C(=C(\C#N)[N+]#[C-])N=5)n3)c(C#N)c2=N1.

What is the InChIKey of (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile?

The InChIKey is FAVJJJQLCSJGOD-RLDMPTJASA-N. The full InChI is InChI=1S/C36H6N18/c1-42-24(13-39)34-46-21-8-5-16(19(11-37)27(21)49-34)31-52-32(17-6-9-22-28(20(17)12-38)50-35(47-22)25(14-40)43-2)54-33(53-31)18-7-10-23-30(29(18)45-4)51-36(48-23)26(15-41)44-3/h5-10H/b34-24-,35-25+,36-26+.

What are the key properties of (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile?

(2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile has a molecular weight of 690.57 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2E)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile is sourced from PubChem (CID 156623393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).