9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole

C51H31NO — CID 164840439

About 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole

9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole (PubChem CID 164840439) has the molecular formula C51H31NO and a molecular weight of 673.82 g/mol. Its IUPAC name is 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 164840439
• Molecular Formula: C51H31NO
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.24
• IUPAC Name: 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2nc3ccc4ccc5cc(-c6c7ccccc7c(-c7ccc(-c8cccc9ccccc89)cc7)c7ccccc67)ccc5c4c3o2)cc1
• InChI: InChI=1S/C51H31NO/c1-2-12-36(13-3-1)51-52-46-30-28-35-25-26-37-31-38(27-29-41(37)49(35)50(46)53-51)48-44-18-8-6-16-42(44)47(43-17-7-9-19-45(43)48)34-23-21-33(22-24-34)40-20-10-14-32-11-4-5-15-39(32)40/h1-31H
• InChIKey: YATULVGXRANKJF-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole (CID 164840439) is 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2nc3ccc4ccc5cc(-c6c7ccccc7c(-c7ccc(-c8cccc9ccccc89)cc7)c7ccccc67)ccc5c4c3o2)cc1.

What is the InChIKey of 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The InChIKey is YATULVGXRANKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NO/c1-2-12-36(13-3-1)51-52-46-30-28-35-25-26-37-31-38(27-29-41(37)49(35)50(46)53-51)48-44-18-8-6-16-42(44)47(43-17-7-9-19-45(43)48)34-23-21-33(22-24-34)40-20-10-14-32-11-4-5-15-39(32)40/h1-31H.

What are the key properties of 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole has a molecular weight of 673.82 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 164840439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).