9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline

C54H34N4 — CID 59736484

About 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline

9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline (PubChem CID 59736484) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
• PubChem CID: 59736484
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3ccc4ccc(-c5ccc(-c6ccc7ccc8c(-c9ccccc9)cc(-c9ccccc9)nc8c7n6)cc5)nc4c3n2)cc1
• InChI: InChI=1S/C54H34N4/c1-5-13-35(14-6-1)45-33-49(37-17-9-3-10-18-37)57-53-43(45)29-25-41-27-31-47(55-51(41)53)39-21-23-40(24-22-39)48-32-28-42-26-30-44-46(36-15-7-2-8-16-36)34-50(38-19-11-4-12-20-38)58-54(44)52(42)56-48/h1-34H
• InChIKey: SPWXZIPEQCROLB-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.88
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 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline?

The IUPAC name of 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline (CID 59736484) is 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline.

What is the SMILES notation for 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline?

The canonical SMILES for 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccccc3)c3ccc4ccc(-c5ccc(-c6ccc7ccc8c(-c9ccccc9)cc(-c9ccccc9)nc8c7n6)cc5)nc4c3n2)cc1.

What is the InChIKey of 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline?

The InChIKey is SPWXZIPEQCROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-5-13-35(14-6-1)45-33-49(37-17-9-3-10-18-37)57-53-43(45)29-25-41-27-31-47(55-51(41)53)39-21-23-40(24-22-39)48-32-28-42-26-30-44-46(36-15-7-2-8-16-36)34-50(38-19-11-4-12-20-38)58-54(44)52(42)56-48/h1-34H.

What are the key properties of 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline?

9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 59736484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).