1,4-bis(9',10'[1'',2'']-benzeno-4'-ethynyl-9',10'-dihydro-1'-octyloxyanthracenyl)benzene

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 1,4-bis(9',10'[1'',2'']-benzeno-4'-ethynyl-9',10'-dihydro-1'-octyloxyanthracenyl)benzene
• 英文别名: 3-Octoxy-6-[2-[4-[2-(6-octoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene；3-octoxy-6-[2-[4-[2-(6-octoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
• 化学式: C₆₆H₆₂O₂
• 分子量: 887.217
• InChiKey: HSJGPEFWMCPJAZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.6
• 重原子数：
  68
• 可旋转键数：
  20
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  9,10[1',2']-benzeno-4-ethynyl-9,10-dihydro-1-octyloxyanthracene 、 1,4-二碘苯 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 二异丙胺 作用下， 以 甲苯 为溶剂， 反应 15.0h， 以54%的产率得到1,4-bis(9',10'[1'',2'']-benzeno-4'-ethynyl-9',10'-dihydro-1'-octyloxyanthracenyl)benzene
  参考文献：
  名称：

  Using “Internal Free Volume” to Increase Chromophore Alignment

  摘要：

  Triptycenes have general applicability for increasing the alignment of fluorescent and dichroic dyes in LC hosts. Dyes containing varying numbers of triptycenes were synthesized to study the effect of free-volume alignment of triptycenes on the alignment of dyes. These dyes were designed such that multiple triptycenes could be incorporated and the triptycene-free volume is coincident to the aspect ratio of the dye, allowing a cooperative effect to increase their overall average alignment. With increasing triptycene incorporation, a stepwise increase in the alignment parameters of each dye was seen. It was also found that the attachment of one triptycene group has a negligible effect on the optical switching response times of the dyes. This can be a powerful tool for designing dyes with higher alignments for a variety of applications including guest-host reflective LCDs and holographic data storage.

  DOI：

  10.1021/ja017499x

文献信息

• Using “Internal Free Volume” to Increase Chromophore Alignment
  作者：Timothy M. Long、Timothy M. Swager

  DOI：10.1021/ja017499x

  日期：2002.4.1

  Triptycenes have general applicability for increasing the alignment of fluorescent and dichroic dyes in LC hosts. Dyes containing varying numbers of triptycenes were synthesized to study the effect of free-volume alignment of triptycenes on the alignment of dyes. These dyes were designed such that multiple triptycenes could be incorporated and the triptycene-free volume is coincident to the aspect ratio of the dye, allowing a cooperative effect to increase their overall average alignment. With increasing triptycene incorporation, a stepwise increase in the alignment parameters of each dye was seen. It was also found that the attachment of one triptycene group has a negligible effect on the optical switching response times of the dyes. This can be a powerful tool for designing dyes with higher alignments for a variety of applications including guest-host reflective LCDs and holographic data storage.