N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine

C51H32N2O2 — CID 176877839

About N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine

N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine (PubChem CID 176877839) has the molecular formula C51H32N2O2 and a molecular weight of 704.83 g/mol. Its IUPAC name is N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

• Compound Name: N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
• PubChem CID: 176877839
• Molecular Formula: C51H32N2O2
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.25
• IUPAC Name: N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
• SMILES: c1ccc(-c2cccc(N(c3cccc(-c4ccc5c(ccc6ccc7nc(-c8ccccc8)oc7c65)c4)c3)c3cccc4oc5ccccc5c34)c2)cc1
• InChI: InChI=1S/C51H32N2O2/c1-3-12-33(13-4-1)36-16-9-18-40(31-36)53(45-21-11-23-47-49(45)43-20-7-8-22-46(43)54-47)41-19-10-17-37(32-41)38-26-28-42-39(30-38)25-24-34-27-29-44-50(48(34)42)55-51(52-44)35-14-5-2-6-15-35/h1-32H
• InChIKey: QJPAHEJJYINDTH-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine?

The IUPAC name of N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine (CID 176877839) is N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine.

What is the SMILES notation for N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine?

The canonical SMILES for N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine is c1ccc(-c2cccc(N(c3cccc(-c4ccc5c(ccc6ccc7nc(-c8ccccc8)oc7c65)c4)c3)c3cccc4oc5ccccc5c34)c2)cc1.

What is the InChIKey of N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine?

The InChIKey is QJPAHEJJYINDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2O2/c1-3-12-33(13-4-1)36-16-9-18-40(31-36)53(45-21-11-23-47-49(45)43-20-7-8-22-46(43)54-47)41-19-10-17-37(32-41)38-26-28-42-39(30-38)25-24-34-27-29-44-50(48(34)42)55-51(52-44)35-14-5-2-6-15-35/h1-32H.

What are the key properties of N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine?

N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 704.83 g/mol, XLogP of 14.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 176877839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).