(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile

C30H24N4 — CID 139178887

About (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile (PubChem CID 139178887) has the molecular formula C30H24N4 and a molecular weight of 440.55 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
• PubChem CID: 139178887
• Molecular Formula: C30H24N4
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.20
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)cc1
• InChI: InChI=1S/C30H24N4/c1-21-7-13-25(14-8-21)34(26-15-9-22(2)10-16-26)27-17-11-23(12-18-27)19-24(20-31)30-32-28-5-3-4-6-29(28)33-30/h3-19H,1-2H3,(H,32,33)/b24-19+
• InChIKey: JRIPBZRWQTVWOT-LYBHJNIJSA-N
• XLogP: 7.71
• TPSA: 55.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile (CID 139178887) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)cc1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?

The InChIKey is JRIPBZRWQTVWOT-LYBHJNIJSA-N. The full InChI is InChI=1S/C30H24N4/c1-21-7-13-25(14-8-21)34(26-15-9-22(2)10-16-26)27-17-11-23(12-18-27)19-24(20-31)30-32-28-5-3-4-6-29(28)33-30/h3-19H,1-2H3,(H,32,33)/b24-19+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile has a molecular weight of 440.55 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 139178887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).