1,2,5,6,9,10-Hexabutoxy-3,7,12-triphenylcoronene | 1415486-37-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 1,2,5,6,9,10-Hexabutoxy-3,7,12-triphenylcoronene
• 英文别名: 1,2,5,6,9,10-hexabutoxy-3,7,12-triphenylcoronene
• CAS: 1415486-37-1
• 化学式: C₆₆H₇₂O₆
• 分子量: 961.294
• InChiKey: RAXOHXSDPPXGLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.7
• 重原子数：
  72
• 可旋转键数：
  27
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.36
• 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：

  1,2-二丁氧基苯 在 iron(III) chloride 、 copper(l) iodide 、 四(三苯基膦)钯 、 溴 、 三乙胺 、 platinum(II) chloride 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 60.0h， 生成 1,2,5,6,9,10-Hexabutoxy-3,7,12-triphenylcoronene
  参考文献：
  名称：

  Functionalized Coronenes: Synthesis, Solid Structure, and Properties

  摘要：

  The construction of coronenes using simple building blocks is a challenging task. In this work, triphenylene was used as a building block to construct functionalized coronenes, and their solid structures and optoelectronic properties were investigated. The single crystal structures showed that coronenes have different packing motifs. Their good solubility and photostability make them potential solution-processable candidates for organic devices.

  DOI：

  10.1021/jo302093t

文献信息

• Functionalized Coronenes: Synthesis, Solid Structure, and Properties
  作者：Di Wu、Hua Zhang、Jinhua Liang、Haojie Ge、Chunyan Chi、Jishan Wu、Sheng Hua Liu、Jun Yin

  DOI：10.1021/jo302093t

  日期：2012.12.21

  The construction of coronenes using simple building blocks is a challenging task. In this work, triphenylene was used as a building block to construct functionalized coronenes, and their solid structures and optoelectronic properties were investigated. The single crystal structures showed that coronenes have different packing motifs. Their good solubility and photostability make them potential solution-processable candidates for organic devices.