2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-iodo-toluene | 798567-80-3

• 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-iodo-toluene
• 英文别名: 3,4,5-tris[(3S)-3,7-dimethyloctoxy]-N-[5-iodo-2-methyl-3-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]phenyl]benzamide
• CAS: 798567-80-3
• 化学式: C₈₁H₁₃₇IN₂O₈
• 分子量: 1393.89
• InChiKey: GBRTYPOLZQXRPB-WQJIKIKESA-N

物化性质

• 沸点：
  1029.9±65.0 °C(Predicted)
• 密度：
  1.051±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  29.1
• 重原子数：
  92
• 可旋转键数：
  52
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.75
• 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-iodo-toluene 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium hydroxide 、 copper(l) iodide 、 二异丙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 1.0h， 生成 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：

  methyl 3,4,5-(3,7-(S)-dimethyl-octyloxy)benzoate 在 氢氧化钾 、 氯化亚砜 、 sodium carbonate 作用下， 以 乙醇 、 水 、 丙酮 为溶剂， 反应 35.0h， 生成 2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-iodo-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