2,5,7-trinitro-9-oxo-N-[3-(trifluoromethyl)phenyl]-9H-fluorene-4-carboxamide

• ChemBase编号: 95858
• 分子式: C21H9F3N4O8
• 平均质量: 502.3133696
• 单一同位素质量: 502.03724793
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)Nc1cc(ccc1)C(F)(F)F)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H9F3N4O8/c22-21(23,24)9-2-1-3-10(4-9)25-20(30)15-7-11(26(31)32)5-13-17(15)18-14(19(13)29)6-12(27(33)34)8-16(18)28(35)36/h1-8H,(H,25,30)
• InChIKey: NCVMLEHVHNBXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trinitro-9-oxo-N-[3-(trifluoromethyl)phenyl]-9H-fluorene-4-carboxamide
• IUPAC传统名: 2,5,7-trinitro-9-oxo-N-[3-(trifluoromethyl)phenyl]fluorene-4-carboxamide
• 别名: 2,5,7-trinitro-9-oxo-N-[3-(trifluoromethyl)phenyl]-9H-fluorene-4-carboxamide

登记号

• MDL号: MFCD01120237
• PubChem SID: 162082507
• PubChem CID: 2780530

理论计算性质

• Acid pKa: 10.546471
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.8962607
• LogD (pH = 7.4): 4.89597
• Log P: 4.896264
• 摩尔折射率: 119.193 cm^3
• 极化性: 42.23847 Å^3
• 极化表面积: 183.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false