1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine

C57H40N4O — CID 171416971

About 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine

1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine (PubChem CID 171416971) has the molecular formula C57H40N4O and a molecular weight of 796.97 g/mol. Its IUPAC name is 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine
• PubChem CID: 171416971
• Molecular Formula: C57H40N4O
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.32
• IUPAC Name: 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine
• SMILES: c1ccc(-c2nc3ccc4ccc5c(N(c6cccc(N(c7ccccc7)c7ccccc7)c6)c6cccc(N(c7ccccc7)c7ccccc7)c6)cccc5c4c3o2)cc1
• InChI: InChI=1S/C57H40N4O/c1-6-19-42(20-7-1)57-58-53-38-36-41-35-37-51-52(55(41)56(53)62-57)33-18-34-54(51)61(49-31-16-29-47(39-49)59(43-21-8-2-9-22-43)44-23-10-3-11-24-44)50-32-17-30-48(40-50)60(45-25-12-4-13-26-45)46-27-14-5-15-28-46/h1-40H
• InChIKey: UTCWPCSPTRVQFF-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine?

The IUPAC name of 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine (CID 171416971) is 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine is c1ccc(-c2nc3ccc4ccc5c(N(c6cccc(N(c7ccccc7)c7ccccc7)c6)c6cccc(N(c7ccccc7)c7ccccc7)c6)cccc5c4c3o2)cc1.

What is the InChIKey of 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine?

The InChIKey is UTCWPCSPTRVQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4O/c1-6-19-42(20-7-1)57-58-53-38-36-41-35-37-51-52(55(41)56(53)62-57)33-18-34-54(51)61(49-31-16-29-47(39-49)59(43-21-8-2-9-22-43)44-23-10-3-11-24-44)50-32-17-30-48(40-50)60(45-25-12-4-13-26-45)46-27-14-5-15-28-46/h1-40H.

What are the key properties of 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine?

1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine has a molecular weight of 796.97 g/mol, XLogP of 16.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine is sourced from PubChem (CID 171416971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).