13,14,30,31,47,48-Hexahexoxyhexadecacyclo[41.8.4.49,18.426,35.14,6.14,6.121,23.121,23.138,40.138,40.046,54.049,53.012,66.015,65.029,60.032,59]nonahexaconta-1(52),9(67),10,12(66),13,15(65),16,18(64),26(61),27,29(60),30,32(59),33,35(58),43(55),44,46(54),47,49(53),50-henicosaen-2,7,19,24,36,41-hexayne | 1269630-91-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 13,14,30,31,47,48-Hexahexoxyhexadecacyclo[41.8.4.49,18.426,35.14,6.14,6.121,23.121,23.138,40.138,40.046,54.049,53.012,66.015,65.029,60.032,59]nonahexaconta-1(52),9(67),10,12(66),13,15(65),16,18(64),26(61),27,29(60),30,32(59),33,35(58),43(55),44,46(54),47,49(53),50-henicosaen-2,7,19,24,36,41-hexayne
• CAS: 1269630-91-2
• 化学式: C₁₀₅H₁₁₄O₆
• 分子量: 1472.06
• InChiKey: OKKZCCXDKUVZGJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.39
• 重原子数：
  111.0
• 可旋转键数：
  36.0
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  55.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  3,6-bis((3-ethynylbicyclo[1.1.1]pentane-1-yl)ethynyl)-9,10-bis(hexyloxy)phenanthrene 、 1,3-bis((9,10-bis(hexyloxy)-6-iodophenanthrene-3-yl)ethynyl)bicyclo[1.1.1]pentane 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 以29%的产率得到13,14,30,31,47,48-Hexahexoxyhexadecacyclo[41.8.4.49,18.426,35.14,6.14,6.121,23.121,23.138,40.138,40.046,54.049,53.012,66.015,65.029,60.032,59]nonahexaconta-1(52),9(67),10,12(66),13,15(65),16,18(64),26(61),27,29(60),30,32(59),33,35(58),43(55),44,46(54),47,49(53),50-henicosaen-2,7,19,24,36,41-hexayne
  参考文献：
  名称：

  A Triangular Macrocycle Altering Planar and Bulky Sections in Its Molecular Backbone

  摘要：

  A triangular macrocyclic molecule has been synthesized which consists of substituted phenanthrene vertices interconnected by 1,3-diethynylbicyclo[1.1.1]pentane sides. The molecule is the very first example of exploiting the bicyclopentane motif in the construction of a shape persistent macrocycle's backbone. It carries new features such as bulkiness, nonconjugated sigma-bonding, and a certain conformational flexibility due to its easy longitudinal rotation. We have used some of the features in order to rationalize the observed tendency of the compound to form films on various surfaces.

  DOI：

  10.1021/ol1031816