2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline

C56H36N6 — CID 68745888

About 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline

2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline (PubChem CID 68745888) has the molecular formula C56H36N6 and a molecular weight of 792.95 g/mol. Its IUPAC name is 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
• PubChem CID: 68745888
• Molecular Formula: C56H36N6
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.30
• IUPAC Name: 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ncccn5)cc4)c4ccc5c(-c6ccc(-c7ncccn7)cc6)cc(-c6ccc(-c7ccccc7)cc6)nc5c4n3)cc2)cc1
• InChI: InChI=1S/C56H36N6/c1-3-9-37(10-4-1)39-13-21-43(22-14-39)51-35-49(41-17-25-45(26-18-41)55-57-31-7-32-58-55)47-29-30-48-50(42-19-27-46(28-20-42)56-59-33-8-34-60-56)36-52(62-54(48)53(47)61-51)44-23-15-40(16-24-44)38-11-5-2-6-12-38/h1-36H
• InChIKey: BZRVGHGSYWLLEC-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 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

The IUPAC name of 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline (CID 68745888) is 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline.

What is the SMILES notation for 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

The canonical SMILES for 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ncccn5)cc4)c4ccc5c(-c6ccc(-c7ncccn7)cc6)cc(-c6ccc(-c7ccccc7)cc6)nc5c4n3)cc2)cc1.

What is the InChIKey of 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

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

What are the key properties of 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-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 2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 68745888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).