8,9,17,18,32,33-Hexabutoxy-3,12,23-trithiadecacyclo[23.6.2.02,6.07,30.010,29.011,15.016,28.019,27.020,24.026,31]tritriaconta-1,4,6,8,10,13,15,17,19,21,24,26(31),27,29,32-pentadecaene | 1147767-76-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 8,9,17,18,32,33-Hexabutoxy-3,12,23-trithiadecacyclo[23.6.2.02,6.07,30.010,29.011,15.016,28.019,27.020,24.026,31]tritriaconta-1,4,6,8,10,13,15,17,19,21,24,26(31),27,29,32-pentadecaene
• CAS: 1147767-76-7
• 化学式: C₅₄H₆₀O₆S₃
• 分子量: 901.265
• InChiKey: OLVDZKIDOAZPTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.6
• 重原子数：
  63
• 可旋转键数：
  24
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  140
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-(2,3,6,7,10,11-hexabutoxy-1,5-di(thiophen-3-yl)triphenylen-8-yl)thiophene 在 iron(III) chloride 、 硝基甲烷 作用下， 以 二氯甲烷 为溶剂， 反应 0.33h， 以47%的产率得到8,9,17,18,32,33-Hexabutoxy-3,12,23-trithiadecacyclo[23.6.2.02,6.07,30.010,29.011,15.016,28.019,27.020,24.026,31]tritriaconta-1,4,6,8,10,13,15,17,19,21,24,26(31),27,29,32-pentadecaene
  参考文献：
  名称：

  Triangle-shaped polycyclic aromatics based on tribenzocoronene: facile synthesis and physical properties

  摘要：

  A series of triangle-shaped polycyclic aromatics have been developed according to a facile synthetic protocol with high yields. As revealed by X-ray single crystal data, their molecular conformation and packing arrangement are significantly influenced by the electronic properties and steric bulk of peripheral subunits. The 'saddle'-shaped hexahalotribenzocoronenes (CITBC and FTBC) possess C-2 symmetric structures and can self-assemble into well-defined columnar Structures, dramatically different from hexabutyoxytribenzocoronene (TBC), which adopts a C-3 symmetric 'double-concave' structure and less efficient packing arrangement. In the compound trithiophenocoronene (TTC), the five-membered corner rings produce a more open bay-region periphery alleviating intramolecular steric congestion. As a result, the molecule adopts an almost planar conformation. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.02.042