Dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-(3-dodecoxycarbonyl-5-ethynylphenyl)ethynyl]phenyl]ethynyl]-5-ethynylbenzoate | 476195-66-1

• 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: Dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-(3-dodecoxycarbonyl-5-ethynylphenyl)ethynyl]phenyl]ethynyl]-5-ethynylbenzoate
• CAS: 476195-66-1
• 化学式: C₆₀H₈₀O₅Si
• 分子量: 909.378
• InChiKey: DLNPDUDQUBIDPY-UHFFFAOYSA-N

物化性质

• 沸点：
  882.0±65.0 °C(predicted)
• 密度：
  1.05±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  15.17
• 重原子数：
  66
• 可旋转键数：
  37
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-(3-dodecoxycarbonyl-5-ethynylphenyl)ethynyl]phenyl]ethynyl]-5-ethynylbenzoate 在 copper(l) chloride 、 copper dichloride 作用下， 以 吡啶 为溶剂， 反应 96.0h， 以35%的产率得到Tetradodecyl 6,29-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]heptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne-13,22,36,45-tetracarboxylate
  参考文献：
  名称：

  Hydrogen-Bond-Assisted π-Stacking of Shape-Persistent Cyclophanes

  摘要：

  The pi-stacking interaction between shape-persistent cyclophanes works cooperatively with multiple hydrogen bonding sites to form cyclophane dimers. These findings considerably broaden the applicability of pi-stacking interactions as a driving force in self-assembly chemistry. A gel formation effect was also noticed in one of the cyclophanes.

  DOI：

  10.1021/jo025723a
• 作为产物：
  描述：

  O-tert-butyldimethylsilyl-2-(3,5-dibromophenyl)ethyl alcohol 在 三乙胺 copper(l) iodide 、 四丁基氟化铵 、 potassium carbonate 、 三苯基膦 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 68.92h， 生成 Dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-(3-dodecoxycarbonyl-5-ethynylphenyl)ethynyl]phenyl]ethynyl]-5-ethynylbenzoate
  参考文献：
  名称：

  Hydrogen-Bond-Assisted π-Stacking of Shape-Persistent Cyclophanes

  摘要：

  The pi-stacking interaction between shape-persistent cyclophanes works cooperatively with multiple hydrogen bonding sites to form cyclophane dimers. These findings considerably broaden the applicability of pi-stacking interactions as a driving force in self-assembly chemistry. A gel formation effect was also noticed in one of the cyclophanes.

  DOI：

  10.1021/jo025723a