7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline

C52H32N4 — CID 139445853

About 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline

7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline (PubChem CID 139445853) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 139445853
• Molecular Formula: C52H32N4
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.26
• IUPAC Name: 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccc7c(-c8ccccc8)c8ccccc8nc7c6n5)c5ccccc45)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H32N4/c1-3-13-33(14-4-1)34-23-25-36(26-24-34)49-43-20-10-12-22-46(43)55-52(56-49)41-31-30-40(38-17-7-8-18-39(38)41)47-32-28-37-27-29-44-48(35-15-5-2-6-16-35)42-19-9-11-21-45(42)54-51(44)50(37)53-47/h1-32H
• InChIKey: PBHXRBOKXLAALF-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline (CID 139445853) is 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccc7c(-c8ccccc8)c8ccccc8nc7c6n5)c5ccccc45)nc4ccccc34)cc2)cc1.

What is the InChIKey of 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?

The InChIKey is PBHXRBOKXLAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-3-13-33(14-4-1)34-23-25-36(26-24-34)49-43-20-10-12-22-46(43)55-52(56-49)41-31-30-40(38-17-7-8-18-39(38)41)47-32-28-37-27-29-44-48(35-15-5-2-6-16-35)42-19-9-11-21-45(42)54-51(44)50(37)53-47/h1-32H.

What are the key properties of 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?

7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline has a molecular weight of 712.86 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).