3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine

C46H34N2 — CID 155306754

About 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine

3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine (PubChem CID 155306754) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
• PubChem CID: 155306754
• Molecular Formula: C46H34N2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.27
• IUPAC Name: 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
• SMILES: C=C/C=C(\C=C/C)c1cc(-c2ccc(-c3c(-c4ccccc4)nc4ccccn34)cc2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C46H34N2/c1-3-14-32(15-4-2)37-28-38(30-39(29-37)43-31-36-18-8-9-19-40(36)41-20-10-11-21-42(41)43)33-23-25-35(26-24-33)46-45(34-16-6-5-7-17-34)47-44-22-12-13-27-48(44)46/h3-31H,1H2,2H3/b15-4-,32-14+
• InChIKey: XLURQITZWHRVJC-NYRCSWONSA-N
• XLogP: 12.45
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

The IUPAC name of 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine (CID 155306754) is 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine.

What is the SMILES notation for 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

The canonical SMILES for 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine is C=C/C=C(\C=C/C)c1cc(-c2ccc(-c3c(-c4ccccc4)nc4ccccn34)cc2)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

The InChIKey is XLURQITZWHRVJC-NYRCSWONSA-N. The full InChI is InChI=1S/C46H34N2/c1-3-14-32(15-4-2)37-28-38(30-39(29-37)43-31-36-18-8-9-19-40(36)41-20-10-11-21-42(41)43)33-23-25-35(26-24-33)46-45(34-16-6-5-7-17-34)47-44-22-12-13-27-48(44)46/h3-31H,1H2,2H3/b15-4-,32-14+.

What are the key properties of 3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine has a molecular weight of 614.79 g/mol, XLogP of 12.45, 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,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine is sourced from PubChem (CID 155306754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).