N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine

C49H32N2O — CID 177112477

About N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine

N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine (PubChem CID 177112477) has the molecular formula C49H32N2O and a molecular weight of 664.81 g/mol. Its IUPAC name is N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
• PubChem CID: 177112477
• Molecular Formula: C49H32N2O
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.25
• IUPAC Name: N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c(-c5ccccc5)cc5ccc6oc(-c7ccccc7)nc6c5c4c3)c3cccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C49H32N2O/c1-4-13-33(14-5-1)34-23-26-39(27-24-34)51(45-22-12-20-35-17-10-11-21-41(35)45)40-28-29-42-43(36-15-6-2-7-16-36)31-38-25-30-46-48(47(38)44(42)32-40)50-49(52-46)37-18-8-3-9-19-37/h1-32H
• InChIKey: DLTRZPOHIPOBQR-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	13.76
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 N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine?

The IUPAC name of N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine (CID 177112477) is N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine.

What is the SMILES notation for N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine?

The canonical SMILES for N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine is c1ccc(-c2ccc(N(c3ccc4c(-c5ccccc5)cc5ccc6oc(-c7ccccc7)nc6c5c4c3)c3cccc4ccccc34)cc2)cc1.

What is the InChIKey of N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine?

The InChIKey is DLTRZPOHIPOBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O/c1-4-13-33(14-5-1)34-23-26-39(27-24-34)51(45-22-12-20-35-17-10-11-21-41(35)45)40-28-29-42-43(36-15-6-2-7-16-36)31-38-25-30-46-48(47(38)44(42)32-40)50-49(52-46)37-18-8-3-9-19-37/h1-32H.

What are the key properties of N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine?

N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine has a molecular weight of 664.81 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine is sourced from PubChem (CID 177112477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).