9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole

C44H26N2O — CID 153302153

About 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole

9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole (PubChem CID 153302153) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 153302153
• Molecular Formula: C44H26N2O
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.20
• IUPAC Name: 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole
• SMILES: c1cc(-c2ccc3c(ccc4ccc5nc(-c6ccc7ncccc7c6)oc5c43)c2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C44H26N2O/c1-2-11-35-31(7-1)26-39(38-13-4-3-12-37(35)38)30-9-5-8-28(23-30)29-16-19-36-32(24-29)15-14-27-17-21-41-43(42(27)36)47-44(46-41)34-18-20-40-33(25-34)10-6-22-45-40/h1-26H
• InChIKey: UQOWFAKXTHABFP-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	11.99
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-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole (CID 153302153) is 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole is c1cc(-c2ccc3c(ccc4ccc5nc(-c6ccc7ncccc7c6)oc5c43)c2)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole?

The InChIKey is UQOWFAKXTHABFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c1-2-11-35-31(7-1)26-39(38-13-4-3-12-37(35)38)30-9-5-8-28(23-30)29-16-19-36-32(24-29)15-14-27-17-21-41-43(42(27)36)47-44(46-41)34-18-20-40-33(25-34)10-6-22-45-40/h1-26H.

What are the key properties of 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole?

9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole has a molecular weight of 598.71 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-phenanthren-9-ylphenyl)-2-quinolin-6-ylnaphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 153302153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).