6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole

C44H28N2O — CID 137473475

About 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole

6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 137473475) has the molecular formula C44H28N2O and a molecular weight of 600.72 g/mol. Its IUPAC name is 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
• PubChem CID: 137473475
• Molecular Formula: C44H28N2O
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.22
• IUPAC Name: 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
• SMILES: c1cncc(-c2cccc(-c3ccc(-c4nc5ccc(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5o4)cc3)c2)c1
• InChI: InChI=1S/C44H28N2O/c1-2-11-38-36(7-1)26-41(40-13-4-3-12-39(38)40)31-18-14-30(15-19-31)35-22-23-42-43(27-35)47-44(46-42)32-20-16-29(17-21-32)33-8-5-9-34(25-33)37-10-6-24-45-28-37/h1-28H
• InChIKey: VXNDIYIHKLLAAQ-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	11.86
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 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?

The IUPAC name of 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole (CID 137473475) is 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole is c1cncc(-c2cccc(-c3ccc(-c4nc5ccc(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5o4)cc3)c2)c1.

What is the InChIKey of 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?

The InChIKey is VXNDIYIHKLLAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O/c1-2-11-38-36(7-1)26-41(40-13-4-3-12-39(38)40)31-18-14-30(15-19-31)35-22-23-42-43(27-35)47-44(46-42)32-20-16-29(17-21-32)33-8-5-9-34(25-33)37-10-6-24-45-28-37/h1-28H.

What are the key properties of 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?

6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 600.72 g/mol, XLogP of 11.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 137473475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).