tris(trinitromethyl)-1,3,5-triazine

• ChemBase ID: 125219
• Molecular Formular: C6N12O18
• Molecular Mass: 528.1338
• Monoisotopic Mass: 527.94535122
• SMILES: O=[N+]([O-])C(c1nc(nc(n1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C(c1nc(nc(n1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6N12O18/c19-10(20)4(11(21)22,12(23)24)1-7-2(5(13(25)26,14(27)28)15(29)30)9-3(8-1)6(16(31)32,17(33)34)18(35)36
• InChIKey: MTNISTQLDNOGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(trinitromethyl)-1,3,5-triazine
• IUPAC Traditional name: tris(trinitromethyl)-1,3,5-triazine
• Synonyms: 2,4,6-Tris(trinitromethyl)-1,3,5-triazine

Database IDs

• PubChem SID: 162219569
• PubChem CID: 11489412
• Chemspider ID: 9664224
• Wikipedia Title: 2,4,6-Tris(trinitromethyl)-1,3,5-triazine

CALCULATED PROPERTIES

• H Acceptors: 21
• H Donor: 0
• LogD (pH = 5.5): 3.3321981
• LogD (pH = 7.4): 3.3321981
• Log P: 3.3321981
• Molar Refractivity: 91.0278 cm^3
• Polarizability: 32.972248 Å^3
• Polar Surface Area: 451.05 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91–92 °C
• Density: 1.91 g/cm3