1-[bis(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene

• ChemBase ID: 83541
• Molecular Formular: C19H10N6O12
• Molecular Mass: 514.3157
• Monoisotopic Mass: 514.03566979
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])C(c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C19H10N6O12/c26-20(27)10-1-4-13(16(7-10)23(32)33)19(14-5-2-11(21(28)29)8-17(14)24(34)35)15-6-3-12(22(30)31)9-18(15)25(36)37/h1-9,19H
• InChIKey: OLARKHXGKLRWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene
• IUPAC Traditional name: 1-[bis(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene
• Synonyms: 1-[di(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene

Database IDs

• MDL Number: MFCD00101994
• PubChem SID: 162070658
• PubChem CID: 197795

CALCULATED PROPERTIES

• Acid pKa: 18.543028
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 5.125768
• LogD (pH = 7.4): 5.125768
• Log P: 5.125768
• Molar Refractivity: 124.387 cm^3
• Polarizability: 43.043976 Å^3
• Polar Surface Area: 274.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false