2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile

C25H16I2N4O — CID 126375750

About 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile

2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile (PubChem CID 126375750) has the molecular formula C25H16I2N4O and a molecular weight of 642.24 g/mol. Its IUPAC name is 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile
• PubChem CID: 126375750
• Molecular Formula: C25H16I2N4O
• Molecular Weight: 642.24 g/mol
• Exact Mass: 641.94
• IUPAC Name: 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C\c3cc(I)c(OCc4ccccc4C#N)c(I)c3)[nH]c2c1
• InChI: InChI=1S/C25H16I2N4O/c1-15-6-7-22-23(8-15)31-25(30-22)19(13-29)9-16-10-20(26)24(21(27)11-16)32-14-18-5-3-2-4-17(18)12-28/h2-11H,14H2,1H3,(H,30,31)/b19-9-
• InChIKey: BAJOURSAAZQNJJ-OCKHKDLRSA-N
• XLogP: 6.60
• TPSA: 85.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.24
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile (CID 126375750) is 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile is Cc1ccc2nc(/C(C#N)=C\c3cc(I)c(OCc4ccccc4C#N)c(I)c3)[nH]c2c1.

What is the InChIKey of 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile?

The InChIKey is BAJOURSAAZQNJJ-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H16I2N4O/c1-15-6-7-22-23(8-15)31-25(30-22)19(13-29)9-16-10-20(26)24(21(27)11-16)32-14-18-5-3-2-4-17(18)12-28/h2-11H,14H2,1H3,(H,30,31)/b19-9-.

What are the key properties of 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile?

2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile has a molecular weight of 642.24 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126375750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).