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

C56H36N6 — CID 155336923

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

4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline (PubChem CID 155336923) has the molecular formula C56H36N6 and a molecular weight of 792.95 g/mol. Its IUPAC name is 4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline
• PubChem CID: 155336923
• Molecular Formula: C56H36N6
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.30
• IUPAC Name: 4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccccn7)nc6)cc(-c6ccc(-c7ccccn7)nc6)c5)cc4)cc3)c3ccc4cccnc4c3n2)cc1
• InChI: InChI=1S/C56H36N6/c1-2-9-41(10-3-1)54-34-49(48-25-22-42-11-8-30-59-55(42)56(48)62-54)40-20-18-38(19-21-40)37-14-16-39(17-15-37)45-31-46(43-23-26-52(60-35-43)50-12-4-6-28-57-50)33-47(32-45)44-24-27-53(61-36-44)51-13-5-7-29-58-51/h1-36H
• InChIKey: OCSVNWANJKBUSL-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.95
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline?

The IUPAC name of 4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline (CID 155336923) is 4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline.

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

The canonical SMILES for 4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccccn7)nc6)cc(-c6ccc(-c7ccccn7)nc6)c5)cc4)cc3)c3ccc4cccnc4c3n2)cc1.

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

The InChIKey is OCSVNWANJKBUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6/c1-2-9-41(10-3-1)54-34-49(48-25-22-42-11-8-30-59-55(42)56(48)62-54)40-20-18-38(19-21-40)37-14-16-39(17-15-37)45-31-46(43-23-26-52(60-35-43)50-12-4-6-28-57-50)33-47(32-45)44-24-27-53(61-36-44)51-13-5-7-29-58-51/h1-36H.

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

4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline has a molecular weight of 792.95 g/mol, XLogP of 13.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3,5-bis(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-1,10-phenanthroline is sourced from PubChem (CID 155336923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).