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

C48H32N2 — CID 138725062

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

2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 138725062) has the molecular formula C48H32N2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 138725062
• Molecular Formula: C48H32N2
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.26
• IUPAC Name: 2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)c3)cc2)cc1
• InChI: InChI=1S/C48H32N2/c1-4-11-33(12-5-1)35-19-21-36(22-20-35)43-30-42(34-13-6-2-7-14-34)31-44(32-43)40-17-10-18-41(29-40)46-28-26-39-24-23-38-25-27-45(37-15-8-3-9-16-37)49-47(38)48(39)50-46/h1-32H
• InChIKey: MRVCMAJCKCIMOI-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	12.78
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-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline (CID 138725062) is 2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)c3)cc2)cc1.

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

The InChIKey is MRVCMAJCKCIMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2/c1-4-11-33(12-5-1)35-19-21-36(22-20-35)43-30-42(34-13-6-2-7-14-34)31-44(32-43)40-17-10-18-41(29-40)46-28-26-39-24-23-38-25-27-45(37-15-8-3-9-16-37)49-47(38)48(39)50-46/h1-32H.

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

2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 636.80 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 138725062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).