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

C46H28N2O — CID 163809955

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

6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole (PubChem CID 163809955) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole
• PubChem CID: 163809955
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)oc4c3)cc2)cc1
• InChI: InChI=1S/C46H28N2O/c1-47-38-25-23-31(24-26-38)30-15-17-32(18-16-30)37-28-43(33-9-3-2-4-10-33)45-44(29-37)49-46(48-45)35-21-19-34(20-22-35)42-27-36-11-5-6-12-39(36)40-13-7-8-14-41(40)42/h2-29H
• InChIKey: WOQPCJNBNZBUKM-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 30.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole (CID 163809955) is 6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole.

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

The canonical SMILES for 6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole is [C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)oc4c3)cc2)cc1.

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

The InChIKey is WOQPCJNBNZBUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-47-38-25-23-31(24-26-38)30-15-17-32(18-16-30)37-28-43(33-9-3-2-4-10-33)45-44(29-37)49-46(48-45)35-21-19-34(20-22-35)42-27-36-11-5-6-12-39(36)40-13-7-8-14-41(40)42/h2-29H.

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

6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole has a molecular weight of 624.74 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole is sourced from PubChem (CID 163809955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).