4,4',4''-[(2,4,6-trimethoxybenzene-1,3,5-triyl)tris(methylenethio)]tris[2-[4,5-bis(butylthio)-1,3-dithiol-2-ylidene]-5-(methylthio)-1,3-dithiole] | 1329502-05-7

• 分子结构分类: 有机化合物
• 英文名称: 4,4',4''-[(2,4,6-trimethoxybenzene-1,3,5-triyl)tris(methylenethio)]tris[2-[4,5-bis(butylthio)-1,3-dithiol-2-ylidene]-5-(methylthio)-1,3-dithiole]
• 英文别名: 2-[4-[[3,5-bis[[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethyl]-2,4,6-trimethoxyphenyl]methylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-4,5-bis(butylsulfanyl)-1,3-dithiole
• CAS: 1329502-05-7
• 化学式: C₅₇H₇₈O₃S₂₄
• 分子量: 1580.83
• InChiKey: AHPBYBCHALXNJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  24.3
• 重原子数：
  84
• 可旋转键数：
  39
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  635
• 氢给体数：
  0
• 氢受体数：
  27

反应信息

• 作为产物：
  描述：

  、 1,3,5-三(溴甲基)-2,4,6-(三甲氧基)苯 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 以112 mg的产率得到4,4',4''-[(2,4,6-trimethoxybenzene-1,3,5-triyl)tris(methylenethio)]tris[2-[4,5-bis(butylthio)-1,3-dithiol-2-ylidene]-5-(methylthio)-1,3-dithiole]
  参考文献：
  名称：

  Electron-rich ligands with multiple tetrathiafulvalene arms

  摘要：

  We have synthesized a series of oligodentate ligands, the structure of which consists of a central aromatic core and three or four tetrathiafulvalene-based arms. Their syntheses exploited a simple general protocol based on the reaction of a bromomethylated core with a thiolate generated in situ from an appropriate tetrathiafulvalene precursor. According to molecular modeling, proper positioning of the fulvalene arms over the central platform gives rise to an electron-rich cavity suitable for inclusion of spatial electron-deficient guests such as fullerenes.

  DOI：

  10.1007/s00706-011-0520-8