methyl 9-[bis(dimethylamino)methylidene]-2,5,7-trinitro-9H-fluorene-4-carboxylate

• ChemBase编号: 79838
• 分子式: C20H19N5O8
• 平均质量: 457.39356
• 单一同位素质量: 457.12336259
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(N(C)C)N(C)C)[N+](=O)[O-])C(=O)OC)[N+](=O)[O-])[O-]
• Canonical SMILES: COC(=O)c1cc(cc2c1c1c(cc(cc1C2=C(N(C)C)N(C)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C20H19N5O8/c1-21(2)19(22(3)4)17-12-6-10(23(27)28)8-14(20(26)33-5)16(12)18-13(17)7-11(24(29)30)9-15(18)25(31)32/h6-9H,1-5H3
• InChIKey: OWKNIKZRDBWISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[bis(dimethylamino)methylidene]-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC传统名: methyl 9-[bis(dimethylamino)methylidene]-2,5,7-trinitrofluorene-4-carboxylate
• 别名: methyl 9-[di(dimethylamino)methylidene]-2,5,7-trinitro-9H-fluorene-4-carboxylate

登记号

• MDL号: MFCD00218427
• PubChem SID: 162044601
• PubChem CID: 2775522

理论计算性质

• Acid pKa: 19.98601
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.6332906
• LogD (pH = 7.4): 3.2947934
• Log P: 3.6851194
• 摩尔折射率: 139.0844 cm^3
• 极化性: 43.845367 Å^3
• 极化表面积: 170.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true