1,2,3-trinitro-4-[2-(2,3,4-trinitrophenyl)ethenyl]benzene

• ChemBase ID: 127691
• Molecular Formular: C14H6N6O12
• Molecular Mass: 450.23044
• Monoisotopic Mass: 450.00436966
• SMILES: O=[N+]([O-])c1c(ccc(c1[N+](=O)[O-])[N+](=O)[O-])/C=C/c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(/C=C/c2ccc(c(c2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])ccc(c1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H6N6O12/c21-15(22)9-5-3-7(11(17(25)26)13(9)19(29)30)1-2-8-4-6-10(16(23)24)14(20(31)32)12(8)18(27)28/h1-6H
• InChIKey: LQXXGLZCVKSCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trinitro-4-[2-(2,3,4-trinitrophenyl)ethenyl]benzene
• IUPAC Traditional name: 1,2,3-trinitro-4-[2-(2,3,4-trinitrophenyl)ethenyl]benzene
• Synonyms: 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitrobenzene]; 1,2-bis-(2,4,6-trinitrophenyl)-ethylene; hexanitrodiphenylethylene; Hexanitrostilbene

Database IDs

• CAS Number: 20062-22-0
• PubChem SID: 162222009
• PubChem CID: 253628; 19816638
• Chemspider ID: 10760172
• Wikipedia Title: Hexanitrostilbene

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 3.952992
• LogD (pH = 7.4): 3.952992
• Log P: 3.952992
• Molar Refractivity: 105.461 cm^3
• Polarizability: 35.492462 Å^3
• Polar Surface Area: 274.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow crystalline powder
• Melting Point: 316°C
• Density: 1.7 g/cm^3

Safety Information

• UN Number: 0392; TNT mixtures: 0388, 0389
• Explosive Velocity: 7000 m/s
• Friction Sensitivity: Low
• Shock Sensitivity: Low