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

C50H32N4 — CID 155336974

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

4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline (PubChem CID 155336974) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline
• PubChem CID: 155336974
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c4ccccc34)c3ccc4c(-c5ccccc5)ccnc4c3n2)cc1
• InChI: InChI=1S/C50H32N4/c1-3-11-33(12-4-1)41-23-26-53-49-45(41)21-22-46-47(30-48(54-50(46)49)34-13-5-2-6-14-34)44-20-19-40(42-17-7-8-18-43(42)44)39-28-37(35-15-9-24-51-31-35)27-38(29-39)36-16-10-25-52-32-36/h1-32H
• InChIKey: RLPMAMZDWIHMQR-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.73
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)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline?

The IUPAC name of 4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline (CID 155336974) is 4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline.

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

The canonical SMILES for 4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c4ccccc34)c3ccc4c(-c5ccccc5)ccnc4c3n2)cc1.

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

The InChIKey is RLPMAMZDWIHMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-3-11-33(12-4-1)41-23-26-53-49-45(41)21-22-46-47(30-48(54-50(46)49)34-13-5-2-6-14-34)44-20-19-40(42-17-7-8-18-43(42)44)39-28-37(35-15-9-24-51-31-35)27-38(29-39)36-16-10-25-52-32-36/h1-32H.

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

4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline has a molecular weight of 688.83 g/mol, XLogP of 12.73, 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)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 155336974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).