2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole

C43H30Cl2N4 — CID 143654838

About 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole

2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole (PubChem CID 143654838) has the molecular formula C43H30Cl2N4 and a molecular weight of 673.65 g/mol. Its IUPAC name is 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole.

Molecular Properties

• Compound Name: 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole
• PubChem CID: 143654838
• Molecular Formula: C43H30Cl2N4
• Molecular Weight: 673.65 g/mol
• Exact Mass: 672.18
• IUPAC Name: 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole
• SMILES: C#C/C=C(Cl)\C(=C/C)C1=NC(c2ccccc2)(C2(c3ccccc3)N=C(c3ccccc3Cl)N=C2c2ccccc2)C(c2ccccc2)=N1
• InChI: InChI=1S/C43H30Cl2N4/c1-3-19-36(44)34(4-2)40-46-38(30-20-9-5-10-21-30)42(48-40,32-24-13-7-14-25-32)43(33-26-15-8-16-27-33)39(31-22-11-6-12-23-31)47-41(49-43)35-28-17-18-29-37(35)45/h1,4-29H,2H3/b34-4+,36-19+
• InChIKey: RFBVJXKZPASSEQ-RYTYWNKVSA-N
• XLogP: 9.98
• TPSA: 49.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole?

The IUPAC name of 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole (CID 143654838) is 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole.

What is the SMILES notation for 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole?

The canonical SMILES for 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole is C#C/C=C(Cl)\C(=C/C)C1=NC(c2ccccc2)(C2(c3ccccc3)N=C(c3ccccc3Cl)N=C2c2ccccc2)C(c2ccccc2)=N1.

What is the InChIKey of 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole?

The InChIKey is RFBVJXKZPASSEQ-RYTYWNKVSA-N. The full InChI is InChI=1S/C43H30Cl2N4/c1-3-19-36(44)34(4-2)40-46-38(30-20-9-5-10-21-30)42(48-40,32-24-13-7-14-25-32)43(33-26-15-8-16-27-33)39(31-22-11-6-12-23-31)47-41(49-43)35-28-17-18-29-37(35)45/h1,4-29H,2H3/b34-4+,36-19+.

What are the key properties of 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole?

2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole has a molecular weight of 673.65 g/mol, XLogP of 9.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole is sourced from PubChem (CID 143654838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).