2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline

C47H31N3 — CID 167363724

About 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline

2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline (PubChem CID 167363724) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline
• PubChem CID: 167363724
• Molecular Formula: C47H31N3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.25
• IUPAC Name: 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C47H31N3/c1-5-15-32(16-6-1)42-41(39-24-13-23-38(31-39)40-29-28-37-27-26-36-25-14-30-48-46(36)47(37)49-40)43(33-17-7-2-8-18-33)45(35-21-11-4-12-22-35)50-44(42)34-19-9-3-10-20-34/h1-31H
• InChIKey: CMYOTQPAOWBSEZ-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline (CID 167363724) is 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)c2-c2ccccc2)cc1.

What is the InChIKey of 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline?

The InChIKey is CMYOTQPAOWBSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-5-15-32(16-6-1)42-41(39-24-13-23-38(31-39)40-29-28-37-27-26-36-25-14-30-48-46(36)47(37)49-40)43(33-17-7-2-8-18-33)45(35-21-11-4-12-22-35)50-44(42)34-19-9-3-10-20-34/h1-31H.

What are the key properties of 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline?

2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 167363724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).