2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline

C48H30N4 — CID 146548287

About 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline

2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline (PubChem CID 146548287) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline
• PubChem CID: 146548287
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccnc(-c3nc4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4c4c(-c5ccccc5)cccc34)c2)cc1
• InChI: InChI=1S/C48H30N4/c1-4-11-31(12-5-1)36-27-28-49-44(30-36)48-39-18-10-17-38(32-13-6-2-7-14-32)45(39)40-29-37(23-26-43(40)52-48)42-25-22-35-20-19-34-21-24-41(33-15-8-3-9-16-33)50-46(34)47(35)51-42/h1-30H
• InChIKey: XLBXQXLITMHMIZ-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.21
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 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline (CID 146548287) is 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline is c1ccc(-c2ccnc(-c3nc4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4c4c(-c5ccccc5)cccc34)c2)cc1.

What is the InChIKey of 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline?

The InChIKey is XLBXQXLITMHMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-4-11-31(12-5-1)36-27-28-49-44(30-36)48-39-18-10-17-38(32-13-6-2-7-14-32)45(39)40-29-37(23-26-43(40)52-48)42-25-22-35-20-19-34-21-24-41(33-15-8-3-9-16-33)50-46(34)47(35)51-42/h1-30H.

What are the key properties of 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline?

2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline has a molecular weight of 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[10-phenyl-6-(4-phenyl-2-pyridinyl)phenanthridin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 146548287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).