3-[[5-[2-[2-[2-[[5-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethylsulfanyl]-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile | 425382-36-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[[5-[2-[2-[2-[[5-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethylsulfanyl]-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• CAS: 425382-36-1
• 化学式: C₄₂H₃₈N₄O₆S₁₄
• 分子量: 1143.71
• InChiKey: KYBOOORULUBARA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.74
• 重原子数：
  66.0
• 可旋转键数：
  21.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  144.18
• 氢给体数：
  0.0
• 氢受体数：
  22.0

反应信息

• 作为反应物：
  描述：

  3-[[5-[2-[2-[2-[[5-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethylsulfanyl]-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile 在 cesium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  A Pyrrolo-Tetrathiafulvalene Cage:  Synthesis and X-ray Crystal Structure

  摘要：

  A novel type of tetrathiafulvalene-cage 4 containing three monopyrrolo-tetrathiafulvalene units has been prepared employing a general and efficient synthetic approach. X-ray crystal structure analysis revealed that the cage is able to accommodate solvent molecules within a cavity in the solid state.

  DOI：

  10.1021/ol026816h
• 作为产物：
  描述：

  1,2-双(2-碘乙氧基)乙烷 、 N-tosyl-2-(4,5-bis(2-cyanoethylthio)-(1,3)-dithiole-2-ylidene)-(1,3)-dithiolo[4,5-c]pyrrole 在 cesium hydroxide 作用下， 以 甲醇 、 四氢呋喃 为溶剂， 反应 6.0h， 以85%的产率得到3-[[5-[2-[2-[2-[[5-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethylsulfanyl]-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
  参考文献：
  名称：

  A Pyrrolo-Tetrathiafulvalene Belt and Its TCNQ Complex:  Syntheses and X-ray Crystal Structures

  摘要：

  [GRAPHIC]A general and efficient four-step synthesis of a tetrathiafulvalene-belt 6, starting from the monopyrrolo-tetrathiafulvalene building block 1, is described, together with its 7,7,8,8-tetracyano-p-quinodimethane charge transfer complex. The complexation of the electron acceptor 7,7,8,8-tetracyano-p-quinodimethane by the tetrathlafulvalene-belt 6 was investigated both in solution and in the solid state.

  DOI：

  10.1021/ol025622z