N-tosyl-2-(4,5-bis(dodecylthio)-1,3-dithiol-2-ylidene)-(1,3)-dithiolo[4,5-c]pyrrole | 1312884-53-9

• 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: N-tosyl-2-(4,5-bis(dodecylthio)-1,3-dithiol-2-ylidene)-(1,3)-dithiolo[4,5-c]pyrrole
• CAS: 1312884-53-9
• 化学式: C₃₉H₅₉NO₂S₇
• 分子量: 798.365
• InChiKey: DFYZNDAOZDZEKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.27
• 重原子数：
  49.0
• 可旋转键数：
  26.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  39.07
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  N-tosyl-2-(4,5-bis(dodecylthio)-1,3-dithiol-2-ylidene)-(1,3)-dithiolo[4,5-c]pyrrole 在 甲醇 、 sodium 作用下， 以 四氢呋喃 为溶剂， 反应 0.33h， 以93%的产率得到2-(4,5-bis(dodecylthio)-1,3-dithiol-2-ylidene)-(1,3)-dithiolo[4,5-c]pyrrole
  参考文献：
  名称：

  Star-Shaped Pyrrole-Fused Tetrathiafulvalene Oligomers: Synthesis and Redox, Self-Assembling, and Conductive Properties

  摘要：

  A series of star-shaped pyrrole-fused tetrathiafulvalene (TTF) oligomers 1-3 was synthesized via an SNAr reaction of fluorinated benzenes with the pyrrolyl sodium salts. Electrochemical and chemical oxidations of 1-3 revealed that a radical cation moiety on each TTF unit was successfully accumulated in all oligomers. Self-assembled structures of neutral and oxidized species were characterized by SEM and XRD, and their conductive properties of the Iodine-doped 1-3 as well as an intermolecular mixed-valence ion radical salt were investigated.

  DOI：

  10.1021/ol2014279
• 作为产物：
  描述：

  4,5-bis(dodecylthio)-1,3-dithiole-2-thione 、 5-tosyl-[1,3]dithiolo[4,5-c]pyrrol-2-one 在 亚磷酸三乙酯 作用下， 以67%的产率得到N-tosyl-2-(4,5-bis(dodecylthio)-1,3-dithiol-2-ylidene)-(1,3)-dithiolo[4,5-c]pyrrole
  参考文献：
  名称：

  Star-Shaped Pyrrole-Fused Tetrathiafulvalene Oligomers: Synthesis and Redox, Self-Assembling, and Conductive Properties

  摘要：

  A series of star-shaped pyrrole-fused tetrathiafulvalene (TTF) oligomers 1-3 was synthesized via an SNAr reaction of fluorinated benzenes with the pyrrolyl sodium salts. Electrochemical and chemical oxidations of 1-3 revealed that a radical cation moiety on each TTF unit was successfully accumulated in all oligomers. Self-assembled structures of neutral and oxidized species were characterized by SEM and XRD, and their conductive properties of the Iodine-doped 1-3 as well as an intermolecular mixed-valence ion radical salt were investigated.

  DOI：

  10.1021/ol2014279