2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1-(2,4,6-trinitrophenyl)hydrazin-1-yl

• ChemBase ID: 147992
• Molecular Formular: C34H44N5O6
• Molecular Mass: 618.74306
• Monoisotopic Mass: 618.32915915
• SMILES: CC(C)(C)CC(C)(C)c1ccc(cc1)N(c1ccc(cc1)C(C)(C)CC(C)(C)C)[N]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(c1ccc(cc1)N(c1ccc(cc1)C(CC(C)(C)C)(C)C)[N]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])(CC(C)(C)C)C
• InChI: InChI=1S/C34H44N5O6/c1-31(2,3)21-33(7,8)23-11-15-25(16-12-23)36(26-17-13-24(14-18-26)34(9,10)22-32(4,5)6)35-30-28(38(42)43)19-27(37(40)41)20-29(30)39(44)45/h11-20H,21-22H2,1-10H3
• InChIKey: CLOCMRDQPYXVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1-(2,4,6-trinitrophenyl)hydrazin-1-yl
• IUPAC Traditional name: 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1-(2,4,6-trinitrophenyl)hydrazin-1-yl
• Synonyms: DPPH; 2,2-Di(4-tert-octylphenyl)-1-picrylhydrazyl, free radical; 2,2-二(4-叔辛基苯基)-1-苦肼基自由基

Database IDs

• CAS Number: 84077-81-6
• MDL Number: MFCD00012032
• PubChem SID: 162242172; 24855599
• PubChem CID: 16211728

CALCULATED PROPERTIES

• Acid pKa: 14.941599
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 11.6065
• LogD (pH = 7.4): 11.6065
• Log P: 11.6065
• Molar Refractivity: 190.0093 cm^3
• Polarizability: 66.35626 Å^3
• Polar Surface Area: 149.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 171 °C (dec.)(lit.)
• Absorption Wavelength: λmax 531 nm

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C34H44N5O6

DETAILS

Sigma Aldrich - 257621

Packaging
100 mg in glass bottle