9-(dicyanomethylidene)-N-heptyl-2,5,7-trinitro-9H-fluorene-4-carboxamide

• ChemBase编号: 80056
• 分子式: C24H20N6O7
• 平均质量: 504.4516
• 单一同位素质量: 504.13934701
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)NCCCCCCC)[O-]
• Canonical SMILES: CCCCCCCNC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C24H20N6O7/c1-2-3-4-5-6-7-27-24(31)19-10-15(28(32)33)8-17-21(14(12-25)13-26)18-9-16(29(34)35)11-20(30(36)37)23(18)22(17)19/h8-11H,2-7H2,1H3,(H,27,31)
• InChIKey: NJVNHPMHAHLXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dicyanomethylidene)-N-heptyl-2,5,7-trinitro-9H-fluorene-4-carboxamide
• IUPAC传统名: 9-(dicyanomethylidene)-N-heptyl-2,5,7-trinitrofluorene-4-carboxamide
• 别名: N4-heptyl-9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxamide

登记号

• MDL号: MFCD00275879
• PubChem SID: 162067176
• PubChem CID: 2775755

理论计算性质

• Acid pKa: 14.034325
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 4.831612
• LogD (pH = 7.4): 4.8316126
• Log P: 4.8316126
• 摩尔折射率: 143.3495 cm^3
• 极化性: 48.8581 Å^3
• 极化表面积: 214.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false