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

C47H29NO — CID 164758486

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

2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (PubChem CID 164758486) has the molecular formula C47H29NO and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 164758486
• Molecular Formula: C47H29NO
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.22
• IUPAC Name: 2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)c4ccccc34)c2)cc1
• InChI: InChI=1S/C47H29NO/c1-3-12-30(13-4-1)34-16-11-17-35(28-34)43-37-18-7-9-20-39(37)44(40-21-10-8-19-38(40)43)36-25-23-31-22-24-32-26-27-42-46(45(32)41(31)29-36)49-47(48-42)33-14-5-2-6-15-33/h1-29H
• InChIKey: DSUFWSHRSUQLKO-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	13.11
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-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (CID 164758486) is 2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

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

The canonical SMILES for 2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)c4ccccc34)c2)cc1.

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

The InChIKey is DSUFWSHRSUQLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29NO/c1-3-12-30(13-4-1)34-16-11-17-35(28-34)43-37-18-7-9-20-39(37)44(40-21-10-8-19-38(40)43)36-25-23-31-22-24-32-26-27-42-46(45(32)41(31)29-36)49-47(48-42)33-14-5-2-6-15-33/h1-29H.

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

2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole has a molecular weight of 623.76 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 164758486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).