12,13,26,27,40,41,54,55-Octabutoxypentacyclo[50.4.0.010,15.024,29.038,43]hexapentaconta-1(56),10,12,14,24,26,28,38,40,42,52,54-dodecaen-2,4,6,8,16,18,20,22,30,32,34,36,44,46,48,50-hexadecayne | 1447279-59-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 12,13,26,27,40,41,54,55-Octabutoxypentacyclo[50.4.0.010,15.024,29.038,43]hexapentaconta-1(56),10,12,14,24,26,28,38,40,42,52,54-dodecaen-2,4,6,8,16,18,20,22,30,32,34,36,44,46,48,50-hexadecayne
• CAS: 1447279-59-5
• 化学式: C₈₈H₈₀O₈
• 分子量: 1265.6
• InChiKey: HGKNYROYWXZXEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.6
• 重原子数：
  96
• 可旋转键数：
  32
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  73.8
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 对苯醌 作用下， 以 四氢呋喃 、 三乙胺 为溶剂， 反应 16.0h， 以18 mg的产率得到12,13,26,27,40,41-Hexabutoxytetracyclo[36.4.0.010,15.024,29]dotetraconta-1(42),10,12,14,24,26,28,38,40-nonaen-2,4,6,8,16,18,20,22,30,32,34,36-dodecayne
  参考文献：
  名称：

  Hexadecadehydrodibenzo[20]-, Tetracosadehydrotribenzo[30]-, and Dotriacontadehydrotetrabenzo[40]annulenes: Syntheses, Characterizations, Electronic Properties, and Self-Associations

  摘要：

  Hexadecadehydrodibenzo[20]-, tetracosadehydrotribenzo[30]-, and dotriacontadehydrotetrabenzo[40]annulene derivatives ([20]-, [30]-, and [40]DBAs) possessing tetrayne linkages were synthesized. X-ray diffraction analysis demonstrated that the molecules of [30]DBA and p-xylene form a 2D sheetlike structure. Planar [20]- and [30]DBAs show significantly weak or almost no tropicity. The extension of the acetylenic linkages from a diyne to a tetrayne unit narrows HOMO-LUMO gaps. The self-association behavior of [30]DBA in solution resulting from effective pi-pi stacking interactions was observed.

  DOI：

  10.1021/jo401200m