3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine

C46H28N6 — CID 23391353

About 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine

3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine (PubChem CID 23391353) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine
• PubChem CID: 23391353
• Molecular Formula: C46H28N6
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.24
• IUPAC Name: 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine
• SMILES: c1ccc(-n2c(-c3cc(-c4cc5cccc6ccc7cccc4c7c65)cc(-c4nc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)cc1
• InChI: InChI=1S/C46H28N6/c1-3-14-35(15-4-1)51-43(49-39-19-9-23-47-45(39)51)33-25-32(38-28-31-13-7-11-29-21-22-30-12-8-18-37(38)42(30)41(29)31)26-34(27-33)44-50-40-20-10-24-48-46(40)52(44)36-16-5-2-6-17-36/h1-28H
• InChIKey: JKSCQQLVJXRFSF-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine?

The IUPAC name of 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine (CID 23391353) is 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine is c1ccc(-n2c(-c3cc(-c4cc5cccc6ccc7cccc4c7c65)cc(-c4nc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)cc1.

What is the InChIKey of 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine?

The InChIKey is JKSCQQLVJXRFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1-3-14-35(15-4-1)51-43(49-39-19-9-23-47-45(39)51)33-25-32(38-28-31-13-7-11-29-21-22-30-12-8-18-37(38)42(30)41(29)31)26-34(27-33)44-50-40-20-10-24-48-46(40)52(44)36-16-5-2-6-17-36/h1-28H.

What are the key properties of 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine?

3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine has a molecular weight of 664.77 g/mol, XLogP of 11.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 23391353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).