3,3'-((4',5'-bis(methylthio)-[2,2'-bi(1,3-dithiolylidene)]-4,5-diyl)bis(sulfanediyl))bis(propan-1-amine) | 1191406-61-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二硫醇
• 英文名称: 3,3'-((4',5'-bis(methylthio)-[2,2'-bi(1,3-dithiolylidene)]-4,5-diyl)bis(sulfanediyl))bis(propan-1-amine)
• CAS: 1191406-61-7
• 化学式: C₁₄H₂₂N₂S₈
• 分子量: 474.87
• InChiKey: WKBJOYQVFVEFGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.22
• 重原子数：
  24.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  52.04
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  3,3'-((4',5'-bis(methylthio)-[2,2'-bi(1,3-dithiolylidene)]-4,5-diyl)bis(sulfanediyl))bis(propan-1-amine) 、 4-甲氧基羰基氯甲酸苯酯 在 吡啶 作用下， 以 四氢呋喃 为溶剂， 以30%的产率得到15,31-Bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,12,14,16,18,28,30,32-octathia-6,8,22,24-tetrazatricyclo[27.3.0.013,17]dotriaconta-1(29),13(17)-diene-7,23-dione
  参考文献：
  名称：

  Controlled Self-Assembly of Electron Donor Nanotubes

  摘要：

  We employ a combination of urea-urea hydrogen bonds and pi-pi stacking interactions to obtain soluble self-assembled nanotubes decorated with electron-donor TTF derivatives on the periphery. We have investigated the structure and stability of the nanotubes with a combination of experiments and high-level DFT calculations. We also demonstrate that the association process can be controlled by changes in the hydrogen-bonding ability of the solvent and electrochemically.

  DOI：

  10.1021/ol901695m
• 作为产物：
  描述：

  2,3-bis(2-cyanoethylthio)-6,7-bis(methylthio)tetrathiafulvelene 在 三丁基膦 、 dimethyl sulfide borane 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以62%的产率得到3,3'-((4',5'-bis(methylthio)-[2,2'-bi(1,3-dithiolylidene)]-4,5-diyl)bis(sulfanediyl))bis(propan-1-amine)
  参考文献：
  名称：

  Controlled Self-Assembly of Electron Donor Nanotubes

  摘要：

  We employ a combination of urea-urea hydrogen bonds and pi-pi stacking interactions to obtain soluble self-assembled nanotubes decorated with electron-donor TTF derivatives on the periphery. We have investigated the structure and stability of the nanotubes with a combination of experiments and high-level DFT calculations. We also demonstrate that the association process can be controlled by changes in the hydrogen-bonding ability of the solvent and electrochemically.

  DOI：

  10.1021/ol901695m