7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline

C49H31N5 — CID 139445711

About 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline

7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline (PubChem CID 139445711) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline
• PubChem CID: 139445711
• Molecular Formula: C49H31N5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.26
• IUPAC Name: 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5c6ccccc6nc6c5ccc5cccnc56)cc4)cc(-c4ccc(-c5cccnc5)cc4)n3)nc2)cc1
• InChI: InChI=1S/C49H31N5/c1-2-8-32(9-3-1)39-23-25-44(52-31-39)46-29-40(28-45(53-46)35-18-14-33(15-19-35)38-11-6-26-50-30-38)34-16-20-36(21-17-34)47-41-12-4-5-13-43(41)54-49-42(47)24-22-37-10-7-27-51-48(37)49/h1-31H
• InChIKey: PIWHYDPHULUHDF-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline (CID 139445711) is 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5c6ccccc6nc6c5ccc5cccnc56)cc4)cc(-c4ccc(-c5cccnc5)cc4)n3)nc2)cc1.

What is the InChIKey of 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline?

The InChIKey is PIWHYDPHULUHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-2-8-32(9-3-1)39-23-25-44(52-31-39)46-29-40(28-45(53-46)35-18-14-33(15-19-35)38-11-6-26-50-30-38)34-16-20-36(21-17-34)47-41-12-4-5-13-43(41)54-49-42(47)24-22-37-10-7-27-51-48(37)49/h1-31H.

What are the key properties of 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline?

7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline has a molecular weight of 689.82 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-(5-phenyl-2-pyridinyl)-6-(4-pyridin-3-ylphenyl)-4-pyridinyl]phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).