3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine

C44H36N2 — CID 155306921

About 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine

3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine (PubChem CID 155306921) has the molecular formula C44H36N2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
• PubChem CID: 155306921
• Molecular Formula: C44H36N2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.29
• IUPAC Name: 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
• SMILES: C=C(C)/C=C(\C=C(C)C)c1cc(-c2ccc(-c3c(-c4ccccc4)nc4ccccn34)cc2)cc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C44H36N2/c1-30(2)25-36(26-31(3)4)38-27-37(28-39(29-38)41-18-12-16-33-13-8-9-17-40(33)41)32-20-22-35(23-21-32)44-43(34-14-6-5-7-15-34)45-42-19-10-11-24-46(42)44/h5-29H,1H2,2-4H3/b36-25+
• InChIKey: VDCQIMCOBTXGKX-YRRMYEEHSA-N
• XLogP: 12.08
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

The IUPAC name of 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine (CID 155306921) is 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine.

What is the SMILES notation for 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

The canonical SMILES for 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine is C=C(C)/C=C(\C=C(C)C)c1cc(-c2ccc(-c3c(-c4ccccc4)nc4ccccn34)cc2)cc(-c2cccc3ccccc23)c1.

What is the InChIKey of 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

The InChIKey is VDCQIMCOBTXGKX-YRRMYEEHSA-N. The full InChI is InChI=1S/C44H36N2/c1-30(2)25-36(26-31(3)4)38-27-37(28-39(29-38)41-18-12-16-33-13-8-9-17-40(33)41)32-20-22-35(23-21-32)44-43(34-14-6-5-7-15-34)45-42-19-10-11-24-46(42)44/h5-29H,1H2,2-4H3/b36-25+.

What are the key properties of 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine has a molecular weight of 592.79 g/mol, XLogP of 12.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine is sourced from PubChem (CID 155306921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).