4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile

C26H30N2 — CID 19613827

About 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile

4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile (PubChem CID 19613827) has the molecular formula C26H30N2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile
• PubChem CID: 19613827
• Molecular Formula: C26H30N2
• Molecular Weight: 370.54 g/mol
• Exact Mass: 370.24
• IUPAC Name: 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile
• SMILES: C=C(C1CCC(/C=C/C=C/C#N)CC1)C1CCC(c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C26H30N2/c1-20(23-10-6-21(7-11-23)5-3-2-4-18-27)24-14-16-26(17-15-24)25-12-8-22(19-28)9-13-25/h2-5,8-9,12-13,21,23-24,26H,1,6-7,10-11,14-17H2/b4-2+,5-3+
• InChIKey: TZCCZIMHMBUFHK-ZUVMSYQZSA-N
• XLogP: 6.83
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.54
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile?

The IUPAC name of 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile (CID 19613827) is 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile.

What is the SMILES notation for 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile?

The canonical SMILES for 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile is C=C(C1CCC(/C=C/C=C/C#N)CC1)C1CCC(c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile?

The InChIKey is TZCCZIMHMBUFHK-ZUVMSYQZSA-N. The full InChI is InChI=1S/C26H30N2/c1-20(23-10-6-21(7-11-23)5-3-2-4-18-27)24-14-16-26(17-15-24)25-12-8-22(19-28)9-13-25/h2-5,8-9,12-13,21,23-24,26H,1,6-7,10-11,14-17H2/b4-2+,5-3+.

What are the key properties of 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile?

4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile has a molecular weight of 370.54 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19613827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).