| 130891-39-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• CAS: 130891-39-3
• 化学式: C₁₃H₈N₂OS₂
• 分子量: 272.351
• InChiKey: PWDPKEVPVSYGJC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.84
• 重原子数：
  18.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  53.22
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  二(三甲基硅基)碳酰二亚胺 、 2,3-dihydronaphtho[2,3-b][1,4]dithiine-5,10-dione 在 四氯化钛 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以68%的产率得到(5-cyanoimino-2,3-dihydrobenzo[g][1,4]benzodithiin-10-ylidene)cyanamide
  参考文献：
  名称：

  New electron acceptors: synthesis, electrochemistry, and radical anions of N,7,7-tricyanoquinomethanimines and x-ray crystal structures of the trimethyl and tetramethyl derivatives

  摘要：

  The reaction of a range of quinones 3 with malononitrile in the presence of titanium tetrachloride/pyridine yields dicyanoquinomethides 4, which on reaction with N,N'-bis(trimethylsilyl)carbodiimide are converted into the corresponding N,7,7-tricyanoquinomethanimines 6. The solution electrochemical redox properties of compounds 6 have been studied by cyclic voltammetry; they are strong acceptors which readily form radical anions and dianions. The radical anions of N,7,7-tricyanoquinodimethanimine 6a and the tetra-, tri- and dimethyl derivatives 6c, 6d, and 6e, respectively, have been studied by ESR and ENDOR spectroscopy. X-ray crystal structure analysis reveals that trimethyl derivative 6d is planar, whereas the tetramethyl derivative 6c is strongly deformed with the ring existing in a boat conformation, similar to that found previously for tetrasubstituted TCNQ derivatives.

  DOI：

  10.1021/jo00032a017