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

C54H36N2 — CID 138725055

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

2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 138725055) has the molecular formula C54H36N2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 138725055
• Molecular Formula: C54H36N2
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.29
• IUPAC Name: 2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)c5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C54H36N2/c1-4-11-37(12-5-1)39-19-23-41(24-20-39)49-34-48(38-13-6-2-7-14-38)35-50(36-49)42-25-21-40(22-26-42)46-17-10-18-47(33-46)52-32-30-45-28-27-44-29-31-51(43-15-8-3-9-16-43)55-53(44)54(45)56-52/h1-36H
• InChIKey: LLCFRXYJIGAOSN-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	14.45
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-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline (CID 138725055) is 2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)c5)cc4)c3)cc2)cc1.

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

The InChIKey is LLCFRXYJIGAOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2/c1-4-11-37(12-5-1)39-19-23-41(24-20-39)49-34-48(38-13-6-2-7-14-38)35-50(36-49)42-25-21-40(22-26-42)46-17-10-18-47(33-46)52-32-30-45-28-27-44-29-31-51(43-15-8-3-9-16-43)55-53(44)54(45)56-52/h1-36H.

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

2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 712.90 g/mol, XLogP of 14.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 138725055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).