1-[bis(4-nitrophenyl)methyl]-4-nitrobenzene

• ChemBase ID: 79660
• Molecular Formular: C19H13N3O6
• Molecular Mass: 379.32302
• Monoisotopic Mass: 379.08043515
• SMILES: [N+](=O)(c1ccc(cc1)C(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H13N3O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12,19H
• InChIKey: GFDFIMKBMBRKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(4-nitrophenyl)methyl]-4-nitrobenzene
• IUPAC Traditional name: 1-[bis(4-nitrophenyl)methyl]-4-nitrobenzene
• Synonyms: 1-[di(4-nitrophenyl)methyl]-4-nitrobenzene

Database IDs

• MDL Number: MFCD00024763
• PubChem SID: 162044423
• PubChem CID: 223402

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.3058157
• LogD (pH = 7.4): 5.3058157
• Log P: 5.3058157
• Molar Refractivity: 102.4129 cm^3
• Polarizability: 36.919193 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false