(2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile

C33H11FN14 — CID 157336693

About (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile

(2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile (PubChem CID 157336693) has the molecular formula C33H11FN14 and a molecular weight of 622.55 g/mol. Its IUPAC name is (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile
• PubChem CID: 157336693
• Molecular Formula: C33H11FN14
• Molecular Weight: 622.55 g/mol
• Exact Mass: 622.13
• IUPAC Name: (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile
• SMILES: [C-]#[N+]/C(=C1\N=c2cc(F)c(C#N)cc2=N1)c1nc(C(C#N)=C2N=c3ccccc3=N2)nc(/C(C#N)=C2/N=c3cc(C)c(C#N)cc3=N2)n1
• InChI: InChI=1S/C33H11FN14/c1-15-7-23-24(8-16(15)11-35)43-29(42-23)19(14-38)31-46-30(18(13-37)28-40-21-5-3-4-6-22(21)41-28)47-33(48-31)27(39-2)32-44-25-9-17(12-36)20(34)10-26(25)45-32/h3-10H,1H3/b29-19-,32-27-
• InChIKey: PSPCJXIJMBCQTQ-REODIWBGSA-N
• XLogP: 0.85
• TPSA: 212.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	0.85
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 (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile?

The IUPAC name of (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile (CID 157336693) is (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile.

What is the SMILES notation for (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile?

The canonical SMILES for (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile is [C-]#[N+]/C(=C1\N=c2cc(F)c(C#N)cc2=N1)c1nc(C(C#N)=C2N=c3ccccc3=N2)nc(/C(C#N)=C2/N=c3cc(C)c(C#N)cc3=N2)n1.

What is the InChIKey of (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile?

The InChIKey is PSPCJXIJMBCQTQ-REODIWBGSA-N. The full InChI is InChI=1S/C33H11FN14/c1-15-7-23-24(8-16(15)11-35)43-29(42-23)19(14-38)31-46-30(18(13-37)28-40-21-5-3-4-6-22(21)41-28)47-33(48-31)27(39-2)32-44-25-9-17(12-36)20(34)10-26(25)45-32/h3-10H,1H3/b29-19-,32-27-.

What are the key properties of (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile?

(2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile has a molecular weight of 622.55 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[4-[benzimidazol-2-ylidene(cyano)methyl]-6-[(Z)-(5-cyano-6-fluorobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]-6-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 157336693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).