9,10,19,20,35,36-Hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene | 1074756-81-2

• 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: 9,10,19,20,35,36-Hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene
• CAS: 1074756-81-2
• 化学式: C₆₀H₆₀F₆O₆
• 分子量: 991.123
• InChiKey: AQMYLDIDERQHPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.8
• 重原子数：
  72
• 可旋转键数：
  24
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  55.4
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2,3,6,7,10,11-hexabutoxy-1,4,8-tris(3,4-difluorophenyl)-triphenylene 在 iron(III) chloride 、 硝基甲烷 作用下， 以 二氯甲烷 为溶剂， 反应 0.33h， 以28%的产率得到9,10,19,20,35,36-Hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene
  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