3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline

C64H42N2 — CID 118529301

About 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline

3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline (PubChem CID 118529301) has the molecular formula C64H42N2 and a molecular weight of 839.05 g/mol. Its IUPAC name is 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline.

Molecular Properties

• Compound Name: 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline
• PubChem CID: 118529301
• Molecular Formula: C64H42N2
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.33
• IUPAC Name: 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cccc(-c5ccc(-c6ccc(-c7nc(-c8cccc9ccccc89)c8c(ccc9ccccc98)n7)cc6)cc5)c4)c3)c2)cc1
• InChI: InChI=1S/C64H42N2/c1-3-14-43(15-4-1)55-40-56(44-16-5-2-6-17-44)42-57(41-55)54-24-12-23-53(39-54)52-22-11-21-51(38-52)47-30-28-45(29-31-47)46-32-34-50(35-33-46)64-65-61-37-36-49-19-8-10-26-59(49)62(61)63(66-64)60-27-13-20-48-18-7-9-25-58(48)60/h1-42H
• InChIKey: CYIHDQRYPKPXKZ-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	17.27
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 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline?

The IUPAC name of 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline (CID 118529301) is 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline.

What is the SMILES notation for 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline?

The canonical SMILES for 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cccc(-c5ccc(-c6ccc(-c7nc(-c8cccc9ccccc89)c8c(ccc9ccccc98)n7)cc6)cc5)c4)c3)c2)cc1.

What is the InChIKey of 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline?

The InChIKey is CYIHDQRYPKPXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/c1-3-14-43(15-4-1)55-40-56(44-16-5-2-6-17-44)42-57(41-55)54-24-12-23-53(39-54)52-22-11-21-51(38-52)47-30-28-45(29-31-47)46-32-34-50(35-33-46)64-65-61-37-36-49-19-8-10-26-59(49)62(61)63(66-64)60-27-13-20-48-18-7-9-25-58(48)60/h1-42H.

What are the key properties of 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline?

3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline has a molecular weight of 839.05 g/mol, XLogP of 17.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-naphthalen-1-ylbenzo[f]quinazoline is sourced from PubChem (CID 118529301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).