3-[[5-(2-Cyanoethylsulfanyl)-2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile | 1447823-48-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-[[5-(2-Cyanoethylsulfanyl)-2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• CAS: 1447823-48-4
• 化学式: C₄₂H₂₄N₂S₁₂
• 分子量: 941.458
• InChiKey: JSJDTTRKZWBUJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.8
• 重原子数：
  56
• 可旋转键数：
  6
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  351
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  3-[[5-(2-Cyanoethylsulfanyl)-2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile 、 四丁基溴化铵 、 zinc(II) chloride 在 cesiumhydroxide monohydrate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  [5]Radialene-Fused Tetrathiafulvalenes Exhibiting a Simultaneous Four- or Eight-Electron Transfer

  摘要：

  Novel bis- and tris-fused tetrathiafulvalene (TTF) analogs possessing [5]radialene with quintuple 1,3-dithioI-2-ylidene moieties (2-4) were successfully synthesized. Cyclic voltammetry and differential pulse voltammetry revealed that they exhibited a simultaneous four- or eight-electron transfer process. It is suggested that four positive charges are distributed mainly over each of one or two DT[5]radialene units in 2(4+), 3(4+), and 4(8+).

  DOI：

  10.1021/ol401350c
• 作为产物：
  描述：

  3-[[5-(2-Cyanoethylsulfanyl)-2-(triphenyl-lambda5-phosphanylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile 、 tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylium tetrafluoroborate 在 正丁基锂 、 三乙胺 作用下， 以 四氢呋喃 、 正己烷 、 乙腈 为溶剂， 反应 3.08h， 以61%的产率得到3-[[5-(2-Cyanoethylsulfanyl)-2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
  参考文献：
  名称：

  [5]Radialene-Fused Tetrathiafulvalenes Exhibiting a Simultaneous Four- or Eight-Electron Transfer

  摘要：

  Novel bis- and tris-fused tetrathiafulvalene (TTF) analogs possessing [5]radialene with quintuple 1,3-dithioI-2-ylidene moieties (2-4) were successfully synthesized. Cyclic voltammetry and differential pulse voltammetry revealed that they exhibited a simultaneous four- or eight-electron transfer process. It is suggested that four positive charges are distributed mainly over each of one or two DT[5]radialene units in 2(4+), 3(4+), and 4(8+).

  DOI：

  10.1021/ol401350c