2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole

C51H31NO — CID 164840376

About 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole

2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (PubChem CID 164840376) has the molecular formula C51H31NO and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 164840376
• Molecular Formula: C51H31NO
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.24
• IUPAC Name: 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2nc3ccc4ccc5cc(-c6c7ccccc7c(-c7ccc(-c8ccccc8)c8ccccc78)c7ccccc67)ccc5c4c3o2)cc1
• InChI: InChI=1S/C51H31NO/c1-3-13-32(14-4-1)37-28-29-45(40-18-8-7-17-39(37)40)49-43-21-11-9-19-41(43)47(42-20-10-12-22-44(42)49)36-25-27-38-35(31-36)24-23-33-26-30-46-50(48(33)38)53-51(52-46)34-15-5-2-6-16-34/h1-31H
• InChIKey: IPSJGZCEQFUVDF-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 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (CID 164840376) is 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2nc3ccc4ccc5cc(-c6c7ccccc7c(-c7ccc(-c8ccccc8)c8ccccc78)c7ccccc67)ccc5c4c3o2)cc1.

What is the InChIKey of 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

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

What are the key properties of 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[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 2-phenyl-9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 164840376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).