6,6'-dibutylsulfanyl-2,2'-bi-spiro[4H-cyclopenta[2,1-b:3,4-b']dithiophene-4,2'-[1,3]dioxolane] | 481726-40-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 6,6'-dibutylsulfanyl-2,2'-bi-spiro[4H-cyclopenta[2,1-b:3,4-b']dithiophene-4,2'-[1,3]dioxolane]
• 英文别名: 4'-Butylsulfanyl-10'-(10'-butylsulfanylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• CAS: 481726-40-3
• 化学式: C₃₀H₃₀O₄S₆
• 分子量: 646.962
• InChiKey: VESRPHFYTXOJCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  40
• 可旋转键数：
  9
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  201
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  6,6'-dibutylsulfanyl-2,2'-bi-spiro[4H-cyclopenta[2,1-b:3,4-b']dithiophene-4,2'-[1,3]dioxolane] 在 盐酸 作用下， 以 丙酮 为溶剂， 反应 72.0h， 以89%的产率得到6,6'-dibutylsulfanyl-[2,2'-bi-4H-cyclopenta[2,1-b:3,4-b']dithiophene]-4,4'-dione
  参考文献：
  名称：

  Cyclopentadithiophene (CPDT) Dimer Dication:  Bipolaron Model for Quaterthiophenes

  摘要：

  [GRAPHICS]Cyclopentadithiophene (CPDT) dimers in which both 3,3' and 4",3''' positions were bridged with 1,3-dioxalane, carbonyl, or dicyanovinylidene were prepared. These compounds have small HOMO-LUMO gaps (1.03-2.25 eV). The electrochemical oxidation of a dicyanovinylidene-bridged CPDT dimer gave a dication that had a quinoid-like structure.

  DOI：

  10.1021/ol027080r
• 作为产物：
  描述：

  spiro[4H-cyclopenta[2,1-b;3,4-b']-dithiophene-4,2'-[1,3]dioxolan] 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 反应 20.67h， 生成 6,6'-dibutylsulfanyl-2,2'-bi-spiro[4H-cyclopenta[2,1-b:3,4-b']dithiophene-4,2'-[1,3]dioxolane]
  参考文献：
  名称：

  Cyclopentadithiophene (CPDT) Dimer Dication:  Bipolaron Model for Quaterthiophenes

  摘要：

  [GRAPHICS]Cyclopentadithiophene (CPDT) dimers in which both 3,3' and 4",3''' positions were bridged with 1,3-dioxalane, carbonyl, or dicyanovinylidene were prepared. These compounds have small HOMO-LUMO gaps (1.03-2.25 eV). The electrochemical oxidation of a dicyanovinylidene-bridged CPDT dimer gave a dication that had a quinoid-like structure.

  DOI：

  10.1021/ol027080r