N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine

C57H36N2O2 — CID 176877752

About N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine

N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine (PubChem CID 176877752) has the molecular formula C57H36N2O2 and a molecular weight of 780.93 g/mol. Its IUPAC name is N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine
• PubChem CID: 176877752
• Molecular Formula: C57H36N2O2
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.28
• IUPAC Name: N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine
• SMILES: c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)cc3)c3ccc4c(c3)oc3ccccc34)c2)cc1
• InChI: InChI=1S/C57H36N2O2/c1-3-12-37(13-4-1)42-16-11-17-44(34-42)47-18-7-9-20-52(47)59(46-31-32-49-48-19-8-10-21-53(48)60-54(49)36-46)45-29-26-38(27-30-45)43-25-23-39-22-24-40-28-33-51-56(55(40)50(39)35-43)61-57(58-51)41-14-5-2-6-15-41/h1-36H
• InChIKey: PTNYSKQBRBKFEV-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	16.17
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-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine?

The IUPAC name of N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine (CID 176877752) is N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine.

What is the SMILES notation for N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine?

The canonical SMILES for N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine is c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)cc3)c3ccc4c(c3)oc3ccccc34)c2)cc1.

What is the InChIKey of N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine?

The InChIKey is PTNYSKQBRBKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2O2/c1-3-12-37(13-4-1)42-16-11-17-44(34-42)47-18-7-9-20-52(47)59(46-31-32-49-48-19-8-10-21-53(48)60-54(49)36-46)45-29-26-38(27-30-45)43-25-23-39-22-24-40-28-33-51-56(55(40)50(39)35-43)61-57(58-51)41-14-5-2-6-15-41/h1-36H.

What are the key properties of N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine?

N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine has a molecular weight of 780.93 g/mol, XLogP of 16.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 176877752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).