5-(4-methylphenyl)sulfonyl-2-[29-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30-octathiatricyclo[25.3.0.012,16]triaconta-1(27),12(16)-dien-14-ylidene]-[1,3]dithiolo[4,5-c]pyrrole | 425382-37-2

• 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: 5-(4-methylphenyl)sulfonyl-2-[29-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30-octathiatricyclo[25.3.0.012,16]triaconta-1(27),12(16)-dien-14-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
• CAS: 425382-37-2
• 化学式: C₄₂H₄₂N₂O₈S₁₄
• 分子量: 1151.73
• InChiKey: WNYPFKCNCOWKEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.96
• 重原子数：
  66.0
• 可旋转键数：
  4.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  115.06
• 氢给体数：
  0.0
• 氢受体数：
  22.0

反应信息

• 作为反应物：
  描述：

  5-(4-methylphenyl)sulfonyl-2-[29-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30-octathiatricyclo[25.3.0.012,16]triaconta-1(27),12(16)-dien-14-ylidene]-[1,3]dithiolo[4,5-c]pyrrole 在 sodium methylate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 0.5h， 以97%的产率得到2-[29-(5H-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene)-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30-octathiatricyclo[25.3.0.012,16]triaconta-1(27),12(16)-dien-14-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
  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
• 作为产物：
  描述：

  1,2-双(2-碘乙氧基)乙烷 、 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 甲醇 、 四氢呋喃 为溶剂， 反应 5.0h， 以64%的产率得到5-(4-methylphenyl)sulfonyl-2-[29-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5,8,20,23-tetraoxa-2,11,13,15,17,26,28,30-octathiatricyclo[25.3.0.012,16]triaconta-1(27),12(16)-dien-14-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
  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