S-[4-[2-[4-[bis[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]-(4-ethynylphenyl)silyl]phenyl]ethynyl]phenyl] ethanethioate | 222417-73-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚酯
• 英文名称: S-[4-[2-[4-[bis[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]-(4-ethynylphenyl)silyl]phenyl]ethynyl]phenyl] ethanethioate
• CAS: 222417-73-4
• 化学式: C₅₆H₃₈O₃S₃Si
• 分子量: 883.199
• InChiKey: JJJQUWKFOMOUPL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.16
• 重原子数：
  63
• 可旋转键数：
  17
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  S-[4-[2-[4-[bis[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]-(4-ethynylphenyl)silyl]phenyl]ethynyl]phenyl] ethanethioate 在 copper(l) iodide 、 四丁基氟化铵 、 乙酸酐 、 溶剂黄146 、 N,N-二异丙基乙胺 、 三苯基膦 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 作用下， 以 四氢呋喃 为溶剂， 反应 24.5h， 生成 S-[4-[2-[4-[bis[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]silyl]phenyl]ethynyl]phenyl] ethanethioate
  参考文献：
  名称：

  Facile Convergent Route to Molecular Caltrops

  摘要：

  The convergent syntheses of molecular caltrops are described starting from tetraethyl orthosilicate and using organolithium additions and Pd/Cu-catalyzed coupling methods. The caltrop core is based on a tetrahedral silicon atom, and there are three legs each bearing sulfur-tipped feet for adhesion to metallic surfaces. The forth prong (arm) is non-sulfur-bearing for projection upward from the surface. Rigid phenyleneethynylene segments are used for the legs and arms. These organosilicon caltrops may have utility as scanning probe microscopy tips.

  DOI：

  10.1021/jo982085g
• 作为产物：
  描述：

  4-[tris(4-iodophenyl)silyl](oxyethyl) 在 copper(l) iodide 、 Pd(dba)2*Ph₃P 、 四丁基氟化铵 、 叔丁基锂 、 乙酸酐 、 溶剂黄146 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 75.08h， 生成 S-[4-[2-[4-[bis[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]-(4-ethynylphenyl)silyl]phenyl]ethynyl]phenyl] ethanethioate
  参考文献：
  名称：

  Facile Convergent Route to Molecular Caltrops

  摘要：

  The convergent syntheses of molecular caltrops are described starting from tetraethyl orthosilicate and using organolithium additions and Pd/Cu-catalyzed coupling methods. The caltrop core is based on a tetrahedral silicon atom, and there are three legs each bearing sulfur-tipped feet for adhesion to metallic surfaces. The forth prong (arm) is non-sulfur-bearing for projection upward from the surface. Rigid phenyleneethynylene segments are used for the legs and arms. These organosilicon caltrops may have utility as scanning probe microscopy tips.

  DOI：

  10.1021/jo982085g