2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole

C51H31NO — CID 164840444

About 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole

2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (PubChem CID 164840444) has the molecular formula C51H31NO and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 164840444
• Molecular Formula: C51H31NO
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.24
• IUPAC Name: 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2ccc3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccc8nc(-c9ccccc9)oc8c7c6c5)c5ccccc45)cc3c2)cc1
• InChI: InChI=1S/C51H31NO/c1-3-11-32(12-4-1)37-24-19-33-20-25-38(30-40(33)29-37)47-41-15-7-9-17-43(41)48(44-18-10-8-16-42(44)47)39-26-22-34-21-23-35-27-28-46-50(49(35)45(34)31-39)53-51(52-46)36-13-5-2-6-14-36/h1-31H
• InChIKey: NIQWUZXVOBNVNN-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-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole (CID 164840444) is 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2ccc3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccc8nc(-c9ccccc9)oc8c7c6c5)c5ccccc45)cc3c2)cc1.

What is the InChIKey of 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

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

What are the key properties of 2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole?

2-phenyl-10-[10-(7-phenylnaphthalen-2-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-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 164840444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).