2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-trimethylsilylethynyl-toluene | 798567-82-5

• 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: 2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-trimethylsilylethynyl-toluene
• 英文别名: 3,4,5-tris[(3S)-3,7-dimethyloctoxy]-N-[2-methyl-5-(2-trimethylsilylethynyl)-3-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]phenyl]benzamide
• CAS: 798567-82-5
• 化学式: C₈₆H₁₄₆N₂O₈Si
• 分子量: 1364.2
• InChiKey: RDEOABLQKPEBPD-FRXWUNLDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  25.12
• 重原子数：
  97
• 可旋转键数：
  54
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-trimethylsilylethynyl-toluene 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 1.0h， 以80%的产率得到2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-ethynyl-toluene
  参考文献：
  名称：

  New Platforms Integrating Ethynyl-Grafted Modules for Organogels and Mesomorphic Superstructures

  摘要：

  A methyldiacylaminophenyl core substituted with gallic derivatives and alkynyl functions has been synthesized from 2,6-diamino-4-iodotoluene. By heating the iodo and ethynyl molecules, typical columnar mesophases are observed and the C-12 synthons bearing a protected terminal alkyne group gelified acetone, via the formation of interlocked fibers which are promoted by intermolecular hydrogen bonding.

  DOI：

  10.1021/ol048503n
• 作为产物：
  描述：

  2,6-diamino-4-iodo-toluene 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 sodium carbonate 、 二异丙胺 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 反应 20.0h， 生成 2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-trimethylsilylethynyl-toluene
  参考文献：
  名称：

  New Platforms Integrating Ethynyl-Grafted Modules for Organogels and Mesomorphic Superstructures

  摘要：

  A methyldiacylaminophenyl core substituted with gallic derivatives and alkynyl functions has been synthesized from 2,6-diamino-4-iodotoluene. By heating the iodo and ethynyl molecules, typical columnar mesophases are observed and the C-12 synthons bearing a protected terminal alkyne group gelified acetone, via the formation of interlocked fibers which are promoted by intermolecular hydrogen bonding.

  DOI：

  10.1021/ol048503n