3-[4-[3,5-bis[4-[2-(3-tert-butyl-5-ethynylphenyl)ethynyl]phenyl]-4-(4-methylphenyl)phenyl]phenoxy]propyl benzoate | 483986-81-8

• 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: 3-[4-[3,5-bis[4-[2-(3-tert-butyl-5-ethynylphenyl)ethynyl]phenyl]-4-(4-methylphenyl)phenyl]phenoxy]propyl benzoate
• CAS: 483986-81-8
• 化学式: C₆₉H₅₈O₃
• 分子量: 935.218
• InChiKey: PWPAWIOHCYXPFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.65
• 重原子数：
  72.0
• 可旋转键数：
  10.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-[4-[3,5-bis[4-[2-(3-tert-butyl-5-ethynylphenyl)ethynyl]phenyl]-4-(4-methylphenyl)phenyl]phenoxy]propyl benzoate 在 吡啶 、 copper(l) chloride 、 copper dichloride 作用下， 反应 96.0h， 以53%的产率得到3-[4-[35-[4-(3-Benzoyloxypropoxy)phenyl]-15,24,46,55-tetratert-butyl-69,76-bis(4-methylphenyl)-4-undecacyclo[58.2.2.27,10.229,32.238,41.12,6.113,17.122,26.133,37.144,48.153,57]hexaheptaconta-1(62),2(76),3,5,7(75),8,10(74),13,15,17(73),22(72),23,25,29(71),30,32(70),33,35,37(69),38,40,44,46,48(66),53(65),54,56,60,63,67-triacontaen-11,18,20,27,42,49,51,58-octaynyl]phenoxy]propyl benzoate
  参考文献：
  名称：

  A Facile Synthesis of Large Extraannular-Functionalized Phenyl-Ethynyl Macrocycles Containing m-Terphenyl Units

  摘要：

  [GRAPHICS]Two large extraannular-functionalized phenyl-ethynyl macrocycles; containing m-terphenyl units are described. The synthesis of the m-terphenyl building blocks is based on the transformation of pyryliurn salts to arenes.

  DOI：

  10.1021/ol026870y
• 作为产物：
  描述：

  3-[4-[3,5-bis[4-[2-[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-4-(4-methylphenyl)phenyl]phenoxy]propyl benzoate 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 以78%的产率得到3-[4-[3,5-bis[4-[2-(3-tert-butyl-5-ethynylphenyl)ethynyl]phenyl]-4-(4-methylphenyl)phenyl]phenoxy]propyl benzoate
  参考文献：
  名称：

  A Facile Synthesis of Large Extraannular-Functionalized Phenyl-Ethynyl Macrocycles Containing m-Terphenyl Units

  摘要：

  [GRAPHICS]Two large extraannular-functionalized phenyl-ethynyl macrocycles; containing m-terphenyl units are described. The synthesis of the m-terphenyl building blocks is based on the transformation of pyryliurn salts to arenes.

  DOI：

  10.1021/ol026870y