2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline

C58H38N4 — CID 134596728

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

2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 134596728) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 134596728
• Molecular Formula: C58H38N4
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.31
• IUPAC Name: 2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9ccc(-c%10ccccc%10)nc9c8n7)cc6)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C58H38N4/c1-4-10-39(11-5-1)40-24-32-51(33-25-40)58-61-54(46-14-8-3-9-15-46)38-55(62-58)48-28-22-44(23-29-48)42-18-16-41(17-19-42)43-20-26-47(27-21-43)53-37-35-50-31-30-49-34-36-52(45-12-6-2-7-13-45)59-56(49)57(50)60-53/h1-38H
• InChIKey: GYKLIQVDIAZFKF-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	14.91
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-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline (CID 134596728) is 2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9ccc(-c%10ccccc%10)nc9c8n7)cc6)cc5)cc4)n3)cc2)cc1.

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

The InChIKey is GYKLIQVDIAZFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4/c1-4-10-39(11-5-1)40-24-32-51(33-25-40)58-61-54(46-14-8-3-9-15-46)38-55(62-58)48-28-22-44(23-29-48)42-18-16-41(17-19-42)43-20-26-47(27-21-43)53-37-35-50-31-30-49-34-36-52(45-12-6-2-7-13-45)59-56(49)57(50)60-53/h1-38H.

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

2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 790.97 g/mol, XLogP of 14.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134596728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).