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

C28H13N9 — CID 159600386

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

(2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile (PubChem CID 159600386) has the molecular formula C28H13N9 and a molecular weight of 475.48 g/mol. Its IUPAC name is (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile
• PubChem CID: 159600386
• Molecular Formula: C28H13N9
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.13
• IUPAC Name: (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C#N)cc4)n3)c(C#N)c2=N1
• InChI: InChI=1S/C28H13N9/c1-16-3-7-18(8-4-16)25-35-26(19-9-5-17(13-29)6-10-19)37-27(36-25)20-11-12-22-24(21(20)14-30)34-28(33-22)23(15-31)32-2/h3-12H,1H3/b28-23+
• InChIKey: OXEXNYGZJIRFTF-WEMUOSSPSA-N
• XLogP: 3.79
• TPSA: 139.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile (CID 159600386) is (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile.

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

The canonical SMILES for (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile is [C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C#N)cc4)n3)c(C#N)c2=N1.

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

The InChIKey is OXEXNYGZJIRFTF-WEMUOSSPSA-N. The full InChI is InChI=1S/C28H13N9/c1-16-3-7-18(8-4-16)25-35-26(19-9-5-17(13-29)6-10-19)37-27(36-25)20-11-12-22-24(21(20)14-30)34-28(33-22)23(15-31)32-2/h3-12H,1H3/b28-23+.

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

(2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile has a molecular weight of 475.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[cyano(isocyano)methylidene]-5-[4-(4-cyanophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 159600386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).