9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole

C54H33N3 — CID 145158981

About 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole

9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole (PubChem CID 145158981) has the molecular formula C54H33N3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole.

Molecular Properties

• Compound Name: 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole
• PubChem CID: 145158981
• Molecular Formula: C54H33N3
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.27
• IUPAC Name: 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)nc3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc23)cc1
• InChI: InChI=1S/C54H33N3/c1-3-10-38(11-4-1)53-47-32-40(41-26-29-45-44-16-7-8-17-49(44)57(50(45)33-41)42-14-5-2-6-15-42)27-31-48(47)55-54(56-53)39-22-18-34(19-23-39)43-28-24-37-21-20-35-12-9-13-36-25-30-46(43)52(37)51(35)36/h1-33H
• InChIKey: FZFSQQIWVJBQCN-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole?

The IUPAC name of 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole (CID 145158981) is 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole.

What is the SMILES notation for 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole?

The canonical SMILES for 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole is c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)nc3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc23)cc1.

What is the InChIKey of 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole?

The InChIKey is FZFSQQIWVJBQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3/c1-3-10-38(11-4-1)53-47-32-40(41-26-29-45-44-16-7-8-17-49(44)57(50(45)33-41)42-14-5-2-6-15-42)27-31-48(47)55-54(56-53)39-22-18-34(19-23-39)43-28-24-37-21-20-35-12-9-13-36-25-30-46(43)52(37)51(35)36/h1-33H.

What are the key properties of 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole?

9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole has a molecular weight of 723.88 g/mol, XLogP of 14.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole is sourced from PubChem (CID 145158981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).