2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline

C56H36N2 — CID 138725059

About 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline

2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 138725059) has the molecular formula C56H36N2 and a molecular weight of 736.92 g/mol. Its IUPAC name is 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 138725059
• Molecular Formula: C56H36N2
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.29
• IUPAC Name: 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc(-c7cc(-c8cccc9ccccc89)cc(-c8cccc9ccccc89)c7)cc6)c5)nc4c3n2)cc1
• InChI: InChI=1S/C56H36N2/c1-2-13-41(14-3-1)53-31-29-42-27-28-43-30-32-54(58-56(43)55(42)57-53)45-18-8-17-44(33-45)37-23-25-38(26-24-37)46-34-47(51-21-9-15-39-11-4-6-19-49(39)51)36-48(35-46)52-22-10-16-40-12-5-7-20-50(40)52/h1-36H
• InChIKey: OAYSOELRARYDIR-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline (CID 138725059) is 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc(-c7cc(-c8cccc9ccccc89)cc(-c8cccc9ccccc89)c7)cc6)c5)nc4c3n2)cc1.

What is the InChIKey of 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?

The InChIKey is OAYSOELRARYDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2/c1-2-13-41(14-3-1)53-31-29-42-27-28-43-30-32-54(58-56(43)55(42)57-53)45-18-8-17-44(33-45)37-23-25-38(26-24-37)46-34-47(51-21-9-15-39-11-4-6-19-49(39)51)36-48(35-46)52-22-10-16-40-12-5-7-20-50(40)52/h1-36H.

What are the key properties of 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?

2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 736.92 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 138725059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).