2-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)propanedinitrile

• ChemBase编号: 79698
• 分子式: C16H4N6O8
• 平均质量: 408.23836
• 单一同位素质量: 408.00906112
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C2=C(C#N)C#N)[N+](=O)[O-])[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
• InChI: InChI=1S/C16H4N6O8/c17-5-7(6-18)14-10-1-8(19(23)24)3-12(21(27)28)15(10)16-11(14)2-9(20(25)26)4-13(16)22(29)30/h1-4H
• InChIKey: QLTDNDIVGHGWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)propanedinitrile
• IUPAC传统名: 2-(2,4,5,7-tetranitrofluoren-9-ylidene)propanedinitrile
• 别名: 2-(2,4,5,7-tetranitro-9H-fluoren-9-yliden)malononitrile

登记号

• MDL号: MFCD00180620
• PubChem SID: 162044461
• PubChem CID: 632373

理论计算性质

• Acid pKa: 19.375885
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 3.0396752
• LogD (pH = 7.4): 3.0396752
• Log P: 3.0396752
• 摩尔折射率: 109.0225 cm^3
• 极化性: 35.210037 Å^3
• 极化表面积: 230.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true