2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline

C60H38N4 — CID 134167704

About 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline

2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline (PubChem CID 134167704) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 134167704
• Molecular Formula: C60H38N4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.31
• IUPAC Name: 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)c4cc(-c5ccc(-c6ccc7ccc8ccc(-c9cccc(-c%10ccc%11ccccc%11c%10)c9)nc8c7n6)cc5)ccc4n3)cc2)cc1
• InChI: InChI=1S/C60H38N4/c1-3-10-39(11-4-1)41-20-27-47(28-21-41)60-63-56-35-32-51(38-53(56)57(64-60)44-13-5-2-6-14-44)42-18-23-43(24-19-42)54-33-30-45-25-26-46-31-34-55(62-59(46)58(45)61-54)52-17-9-16-49(37-52)50-29-22-40-12-7-8-15-48(40)36-50/h1-38H
• InChIKey: ULLYQAQEZTVUHB-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	15.55
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-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline (CID 134167704) is 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)c4cc(-c5ccc(-c6ccc7ccc8ccc(-c9cccc(-c%10ccc%11ccccc%11c%10)c9)nc8c7n6)cc5)ccc4n3)cc2)cc1.

What is the InChIKey of 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline?

The InChIKey is ULLYQAQEZTVUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-3-10-39(11-4-1)41-20-27-47(28-21-41)60-63-56-35-32-51(38-53(56)57(64-60)44-13-5-2-6-14-44)42-18-23-43(24-19-42)54-33-30-45-25-26-46-31-34-55(62-59(46)58(45)61-54)52-17-9-16-49(37-52)50-29-22-40-12-7-8-15-48(40)36-50/h1-38H.

What are the key properties of 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline?

2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline has a molecular weight of 814.99 g/mol, XLogP of 15.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134167704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).