2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,7-dinitro-9-oxo-9H-fluorene-4-carboxylate

• ChemBase编号: 95455
• 分子式: C19H7F9N2O7
• 平均质量: 546.2537088
• 单一同位素质量: 546.01095455
• SMILES: [N+](=O)(c1cc(c2c(c1)C(=O)c1c2ccc(c1)[N+](=O)[O-])C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1ccc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H7F9N2O7/c20-16(21,17(22,23)18(24,25)19(26,27)28)6-37-15(32)12-5-8(30(35)36)4-11-13(12)9-2-1-7(29(33)34)3-10(9)14(11)31/h1-5H,6H2
• InChIKey: MAMCCBMOJCAAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,7-dinitro-9-oxo-9H-fluorene-4-carboxylate
• IUPAC传统名: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,7-dinitro-9-oxofluorene-4-carboxylate
• 别名: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,7-dinitro-9-oxo-9H-fluorene-4-carboxylate

登记号

• MDL号: MFCD00218415
• PubChem SID: 162082104
• PubChem CID: 1904470

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.047048
• LogD (pH = 7.4): 6.047048
• Log P: 6.047048
• 摩尔折射率: 101.8405 cm^3
• 极化性: 37.222042 Å^3
• 极化表面积: 135.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false