2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline

• ChemBase ID: 127688
• Molecular Formular: C12H5N7O12
• Molecular Mass: 439.2078
• Monoisotopic Mass: 438.99961864
• SMILES: c1c(cc(c(c1[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H
• InChIKey: CBCIHIVRDWLAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
• IUPAC Traditional name: hexanitrodiphenylamine
• Synonyms: HNDA; HNDPA; Dipicrylamine; Hexamine; hexil; hexyl; hexite; hexamin; GE - Hexa; IT - Esanitro difenilamina; Hexanitrodiphenylamine

Database IDs

• CAS Number: 131-73-7
• PubChem SID: 162222006
• PubChem CID: 8576
• Wikipedia Title: Hexanitrodiphenylamine

CALCULATED PROPERTIES

• Acid pKa: 2.1842313
• H Acceptors: 13
• H Donor: 1
• LogD (pH = 5.5): 2.7496247
• LogD (pH = 7.4): 2.7414384
• Log P: 4.353077
• Molar Refractivity: 98.4924 cm^3
• Polarizability: 33.219826 Å^3
• Polar Surface Area: 286.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in acetone, warm glacial acetic acid, nitric acid, or aqueous alkalies except potassium hydroxide.
• Apperance: Crystalline solid. Yellow to orange. As ordinarily manufactured, it is yellow brown.
• Melting Point: 469° to 473 °F (243° to 245 °C) with decomposition.
• Density: 1.64 g/cm^3 (pressed)