dimethyl 5,5'-(1,3-phenylenebis(ethyne-2,1-diyl))bis(3-((3-((trimethylsilyl)ethynyl)phenyl)ethynyl)benzoate) | 388613-50-1

• 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: dimethyl 5,5'-(1,3-phenylenebis(ethyne-2,1-diyl))bis(3-((3-((trimethylsilyl)ethynyl)phenyl)ethynyl)benzoate)
• CAS: 388613-50-1
• 化学式: C₅₂H₄₂O₄Si₂
• 分子量: 787.074
• InChiKey: HCIVTSQLXUGJJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.32
• 重原子数：
  58.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  dimethyl 5,5'-(1,3-phenylenebis(ethyne-2,1-diyl))bis(3-((3-((trimethylsilyl)ethynyl)phenyl)ethynyl)benzoate) 在 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 3.0h， 以79%的产率得到Methyl 3-[2-(3-ethynylphenyl)ethynyl]-5-[2-[3-[2-[3-[2-(3-ethynylphenyl)ethynyl]-5-methoxycarbonylphenyl]ethynyl]phenyl]ethynyl]benzoate
  参考文献：
  名称：

  Solid-phase approaches toward cyclic oligomers

  摘要：

  Strategies were sought to effect cyclizations of oligo(m-phenylene ethynylene) by exploiting pseudo-high dilution effects on polymer supports. Using Pd/Cu-catalyzed coupling protocols, Merrifield's resin (1% crosslinked chloromethylated polystyrene) proved inadequate for site isolation; inter-site couplings ensued on the flexible support. Conversely, use of the Argopore resin, a more highly crosslinked polystyrene, inhibited inter-site interactions, and no identifiable final product could be separated from the resin. Spectroscopic and mass spectrometric methods indicated that the product from the Argopore resin might be a threaded catenane. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)00930-9
• 作为产物：
  描述：

  1,3-二乙炔苯 在 1,3-双[(三甲基硅甲基)乙炔基]苯 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 60.0h， 生成 dimethyl 5,5'-(1,3-phenylenebis(ethyne-2,1-diyl))bis(3-((3-((trimethylsilyl)ethynyl)phenyl)ethynyl)benzoate)
  参考文献：
  名称：

  Solid-phase approaches toward cyclic oligomers

  摘要：

  Strategies were sought to effect cyclizations of oligo(m-phenylene ethynylene) by exploiting pseudo-high dilution effects on polymer supports. Using Pd/Cu-catalyzed coupling protocols, Merrifield's resin (1% crosslinked chloromethylated polystyrene) proved inadequate for site isolation; inter-site couplings ensued on the flexible support. Conversely, use of the Argopore resin, a more highly crosslinked polystyrene, inhibited inter-site interactions, and no identifiable final product could be separated from the resin. Spectroscopic and mass spectrometric methods indicated that the product from the Argopore resin might be a threaded catenane. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)00930-9