4-nitro-N-(2-nitrophenyl)-N-(4-nitrophenyl)aniline

• ChemBase ID: 162376
• Molecular Formular: C18H12N4O6
• Molecular Mass: 380.31108
• Monoisotopic Mass: 380.07568412
• SMILES: c1(ccc(cc1)N(c1ccccc1[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1N(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H12N4O6/c23-20(24)15-9-5-13(6-10-15)19(14-7-11-16(12-8-14)21(25)26)17-3-1-2-4-18(17)22(27)28/h1-12H
• InChIKey: ZQBKGZJVRNHUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-(2-nitrophenyl)-N-(4-nitrophenyl)aniline
• IUPAC Traditional name: 4-nitro-N-(2-nitrophenyl)-N-(4-nitrophenyl)aniline
• Synonyms: 2-Nitro-N,N-bis(4-nitrophenyl)benzenamine; Bis-(4-nitrophenyl)-2-nitrophenylamine

Database IDs

• CAS Number: 117847-23-1
• PubChem SID: 162256511
• PubChem CID: 45038376

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.1147585
• LogD (pH = 7.4): 5.1147585
• Log P: 5.1147585
• Molar Refractivity: 101.1926 cm^3
• Polarizability: 36.319534 Å^3
• Polar Surface Area: 140.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Acetonitrile; DMF; DMSO; Ethyl Acetate
• Apperance: Yellow Powder
• Melting Point: 225°C

REFERENCES

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