1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline

C60H40N2 — CID 118529117

About 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline

1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline (PubChem CID 118529117) has the molecular formula C60H40N2 and a molecular weight of 788.99 g/mol. Its IUPAC name is 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline.

Molecular Properties

• Compound Name: 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline
• PubChem CID: 118529117
• Molecular Formula: C60H40N2
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.32
• IUPAC Name: 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline
• SMILES: c1ccc(-c2cccc(-c3ccc(-c4ccc(-c5nc(-c6cccc(-c7ccc(-c8cccc(-c9ccccc9)c8)cc7)c6)c6c(ccc7ccccc76)n5)cc4)cc3)c2)cc1
• InChI: InChI=1S/C60H40N2/c1-3-12-41(13-4-1)50-17-9-19-52(38-50)45-26-24-43(25-27-45)44-32-34-49(35-33-44)60-61-57-37-36-48-16-7-8-23-56(48)58(57)59(62-60)55-22-11-21-54(40-55)47-30-28-46(29-31-47)53-20-10-18-51(39-53)42-14-5-2-6-15-42/h1-40H
• InChIKey: DANABHPSPGROCX-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline?

The IUPAC name of 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline (CID 118529117) is 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline.

What is the SMILES notation for 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline?

The canonical SMILES for 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline is c1ccc(-c2cccc(-c3ccc(-c4ccc(-c5nc(-c6cccc(-c7ccc(-c8cccc(-c9ccccc9)c8)cc7)c6)c6c(ccc7ccccc76)n5)cc4)cc3)c2)cc1.

What is the InChIKey of 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline?

The InChIKey is DANABHPSPGROCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2/c1-3-12-41(13-4-1)50-17-9-19-52(38-50)45-26-24-43(25-27-45)44-32-34-49(35-33-44)60-61-57-37-36-48-16-7-8-23-56(48)58(57)59(62-60)55-22-11-21-54(40-55)47-30-28-46(29-31-47)53-20-10-18-51(39-53)42-14-5-2-6-15-42/h1-40H.

What are the key properties of 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline?

1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline has a molecular weight of 788.99 g/mol, XLogP of 16.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline is sourced from PubChem (CID 118529117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).