trimethyl 5,5',5''-(((adamantane-1,3,5-triyltris(ethyne-2,1-diyl))tris(benzene-3,1-diyl))tris(ethyne-2,1-diyl))tris(3-((trimethylsilyl)ethynyl)benzoate) | 247234-91-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: trimethyl 5,5',5''-(((adamantane-1,3,5-triyltris(ethyne-2,1-diyl))tris(benzene-3,1-diyl))tris(ethyne-2,1-diyl))tris(3-((trimethylsilyl)ethynyl)benzoate)
• CAS: 247234-91-9
• 化学式: C₇₉H₇₀O₆Si₃
• 分子量: 1199.68
• InChiKey: RMKPMIYJUPGAEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.34
• 重原子数：
  88.0
• 可旋转键数：
  3.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  78.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  trimethyl 5,5',5''-(((adamantane-1,3,5-triyltris(ethyne-2,1-diyl))tris(benzene-3,1-diyl))tris(ethyne-2,1-diyl))tris(3-((trimethylsilyl)ethynyl)benzoate) 在 potassium carbonate 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 2.5h， 以85%的产率得到
  参考文献：
  名称：

  A tower-shaped prototypic molecule designed as an atomically sharp tip for AFM applications

  摘要：

  The synthesis of macrocycle 1 using a series of Sonogashira coupling reactions is described. This tower-shaped prototypic molecule tapers to a single hydrogen atom and is designed to serve as an atomically sharp molecular tip for atomic force microscopy imaging studies. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01207-1
• 作为产物：
  描述：

  3,3-diethyl-1-(3-ethynylphenyl)triaz-1-ene 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 、 碘甲烷 作用下， 反应 70.0h， 生成 trimethyl 5,5',5''-(((adamantane-1,3,5-triyltris(ethyne-2,1-diyl))tris(benzene-3,1-diyl))tris(ethyne-2,1-diyl))tris(3-((trimethylsilyl)ethynyl)benzoate)
  参考文献：
  名称：

  A tower-shaped prototypic molecule designed as an atomically sharp tip for AFM applications

  摘要：

  The synthesis of macrocycle 1 using a series of Sonogashira coupling reactions is described. This tower-shaped prototypic molecule tapers to a single hydrogen atom and is designed to serve as an atomically sharp molecular tip for atomic force microscopy imaging studies. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01207-1