2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole

C41H25N3O — CID 156561959

About 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 156561959) has the molecular formula C41H25N3O and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 156561959
• Molecular Formula: C41H25N3O
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc2c(c1)cc(-c1ccc(-c3nc4ccccc4nc3-c3ccc(-c4nc5ccccc5o4)cc3)cc1)c1ccccc12
• InChI: InChI=1S/C41H25N3O/c1-2-10-31-30(9-1)25-34(33-12-4-3-11-32(31)33)26-17-19-27(20-18-26)39-40(43-36-14-6-5-13-35(36)42-39)28-21-23-29(24-22-28)41-44-37-15-7-8-16-38(37)45-41/h1-25H
• InChIKey: UNTQNNZHMTWIMT-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole (CID 156561959) is 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole is c1ccc2c(c1)cc(-c1ccc(-c3nc4ccccc4nc3-c3ccc(-c4nc5ccccc5o4)cc3)cc1)c1ccccc12.

What is the InChIKey of 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole?

The InChIKey is UNTQNNZHMTWIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O/c1-2-10-31-30(9-1)25-34(33-12-4-3-11-32(31)33)26-17-19-27(20-18-26)39-40(43-36-14-6-5-13-35(36)42-39)28-21-23-29(24-22-28)41-44-37-15-7-8-16-38(37)45-41/h1-25H.

What are the key properties of 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole?

2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 575.67 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 156561959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).