4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline

C46H30N4 — CID 155336393

About 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline

4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline (PubChem CID 155336393) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline
• PubChem CID: 155336393
• Molecular Formula: C46H30N4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.25
• IUPAC Name: 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc3)c3ccc4c(-c5ccccc5)ccnc4c3n2)cc1
• InChI: InChI=1S/C46H30N4/c1-3-9-32(10-4-1)40-21-24-49-45-41(40)19-20-42-43(28-44(50-46(42)45)34-11-5-2-6-12-34)33-17-15-31(16-18-33)37-25-38(35-13-7-22-47-29-35)27-39(26-37)36-14-8-23-48-30-36/h1-30H
• InChIKey: AQHKCPLIQIRPIK-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline?

The IUPAC name of 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline (CID 155336393) is 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline.

What is the SMILES notation for 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline?

The canonical SMILES for 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc3)c3ccc4c(-c5ccccc5)ccnc4c3n2)cc1.

What is the InChIKey of 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline?

The InChIKey is AQHKCPLIQIRPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-3-9-32(10-4-1)40-21-24-49-45-41(40)19-20-42-43(28-44(50-46(42)45)34-11-5-2-6-12-34)33-17-15-31(16-18-33)37-25-38(35-13-7-22-47-29-35)27-39(26-37)36-14-8-23-48-30-36/h1-30H.

What are the key properties of 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline?

4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 155336393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).