pentyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

• ChemBase编号: 80038
• 分子式: C22H15N5O8
• 平均质量: 477.3832
• 单一同位素质量: 477.09206247
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCC)[O-]
• Canonical SMILES: CCCCCOC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C22H15N5O8/c1-2-3-4-5-35-22(28)17-8-13(25(29)30)6-15-19(12(10-23)11-24)16-7-14(26(31)32)9-18(27(33)34)21(16)20(15)17/h6-9H,2-5H2,1H3
• InChIKey: LCXCWEJWMCWGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC传统名: pentyl 9-(dicyanomethylidene)-2,5,7-trinitrofluorene-4-carboxylate
• 别名: pentyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

登记号

• MDL号: MFCD00275818
• PubChem SID: 162067158
• PubChem CID: 2775734

理论计算性质

• Acid pKa: 19.805803
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 4.871636
• LogD (pH = 7.4): 4.871636
• Log P: 4.871636
• 摩尔折射率: 132.1977 cm^3
• 极化性: 44.9669 Å^3
• 极化表面积: 211.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true