5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole

C44H27N3 — CID 139362132

About 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole

5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole (PubChem CID 139362132) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
• PubChem CID: 139362132
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
• SMILES: c1cc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)c3ccccc3n2)cc(-n2c3ccccc3c3cc4ccccc4cc32)c1
• InChI: InChI=1S/C44H27N3/c1-2-12-30-27-42-39(26-29(30)11-1)37-16-6-8-19-41(37)47(42)34-14-9-13-33(25-34)44-45-40-18-7-5-17-38(40)43(46-44)32-22-23-36-31(24-32)21-20-28-10-3-4-15-35(28)36/h1-27H
• InChIKey: FRMNNLRVNYQXKS-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.52
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 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole?

The IUPAC name of 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole (CID 139362132) is 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole.

What is the SMILES notation for 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole?

The canonical SMILES for 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole is c1cc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)c3ccccc3n2)cc(-n2c3ccccc3c3cc4ccccc4cc32)c1.

What is the InChIKey of 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole?

The InChIKey is FRMNNLRVNYQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-2-12-30-27-42-39(26-29(30)11-1)37-16-6-8-19-41(37)47(42)34-14-9-13-33(25-34)44-45-40-18-7-5-17-38(40)43(46-44)32-22-23-36-31(24-32)21-20-28-10-3-4-15-35(28)36/h1-27H.

What are the key properties of 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole?

5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole has a molecular weight of 597.72 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 139362132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).