4-nitro-N-(4-nitrophenyl)-N-phenylaniline

• ChemBase ID: 162378
• Molecular Formular: C18H13N3O4
• Molecular Mass: 335.31352
• Monoisotopic Mass: 335.09060591
• SMILES: c1(ccc(cc1)N(c1ccccc1)c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N(c1ccc(cc1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C18H13N3O4/c22-20(23)17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(13-9-16)21(24)25/h1-13H
• InChIKey: NKZATZDYEKDQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-(4-nitrophenyl)-N-phenylaniline
• IUPAC Traditional name: 4-nitro-N-(4-nitrophenyl)-N-phenylaniline
• Synonyms: 4-Nitro-N-(4-nitrophenyl)-N-phenyl-benzenamine; 4,4'-Dinitro-triphenylamine; 4,4'-Dinitrotriphenylamine; Bis-(4-nitrophenyl)phenylamine; bis(4-nitrophenyl)phenylamine

Database IDs

• CAS Number: 1100-10-3
• PubChem SID: 162256513
• PubChem CID: 5104586

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1747746
• LogD (pH = 7.4): 5.1747746
• Log P: 5.1747746
• Molar Refractivity: 91.8595 cm^3
• Polarizability: 34.36691 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Acetonitrile; DMF; DMSO; Ethyl Acetate
• Apperance: Bright Yellow Solid
• Melting Point: 196-198°C

Product Information

• Purity: 98%

REFERENCES

• Bollaert, V., et al.: Adv. Mater., 5, 4, 268 (1993)