hexakis-n-hexyloxy-hexa-peri-hexabenzocoronene | 1086283-89-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: hexakis-n-hexyloxy-hexa-peri-hexabenzocoronene
• 英文别名: 6,11,20,25,34,39-Hexahexoxytridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene；6,11,20,25,34,39-hexahexoxytridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
• CAS: 1086283-89-7
• 化学式: C₇₈H₉₀O₆
• 分子量: 1123.57
• InChiKey: GMZLKXGHPJMIIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.6
• 重原子数：
  84
• 可旋转键数：
  36
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  55.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,3,5-tris(5,5'-dihexyloxy-2-biphenyl)benzene 在 iron(III) chloride 作用下， 以 硝基甲烷 、 二氯甲烷 为溶剂， 以82%的产率得到hexakis-n-hexyloxy-hexa-peri-hexabenzocoronene
  参考文献：
  名称：

  A Facile Synthesis of Elusive Alkoxy-Substituted Hexa-peri-hexabenzocoronene

  摘要：

  Oxidative cyclodehydrogenation of hexakis(4-alkoxyphenyl)benzene produces a quantitative yield of an indenofluorene derivative rather than the expected alkoxy-substituted hexa-peri-hexabenzocoronene (HBC). The structure of the unexpected indenofluorene was established by X-ray crystallography. The mechanistic considerations for the formation of the indenofluorene derivative led us to devise an alternative synthesis of elusive alkoxy-substituted HBC-a potentially important, disk-shaped structure for the preparation of liquid crystalline materials for practical applications in the emerging areas of molecular electronics and nanotechnology.

  DOI：

  10.1021/ol8020429