| 1253228-21-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• CAS: 1253228-21-5
• 化学式: C₁₁₀H₁₂₈I₂O₄
• 分子量: 1768.03
• InChiKey: GPQUJRFVZQFFRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  32.61
• 重原子数：
  116.0
• 可旋转键数：
  48.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1,2-bis(dodecyloxy)-4,5-bis(ethynyl)benzene 、 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以21%的产率得到6,7,24,25,42,43-Hexadodecoxytridecacyclo[46.6.6.612,19.630,37.04,9.013,18.022,27.031,36.040,45.049,54.055,60.061,66.067,72]doheptaconta-1(54),4,6,8,12(72),13,15,17,19(67),22,24,26,30,32,34,36,40,42,44,48,50,52,55,57,59,61,63,65,68,70-triacontaen-2,10,20,28,38,46-hexayne
  参考文献：
  名称：

  Arylene Ethynylene Macrocycles with Intramolecular π−π Stacking

  摘要：

  Arylene ethynylene macrocycles containing 9,10-anthrylene or 1,4-naphthylene units were synthesized. In chloroform, significant resonance upfield shifting was observed with beta-protons of anthrylene and naphthylene in NMR spectra. This was considered to result from partial stacking of these aromatic units intramolecularly, driven by attractive pi-pi interactions. DFT calculations supported the proposed intramolecular stacking motif. Moreover, a liquid-crystal phase was exhibited by the anthrylene-containing macrocycle, by virtue of the unique discotic shape.

  DOI：

  10.1021/ol101914f
• 作为产物：
  描述：

  1,2-bis(dodecyloxy)-4,5-bis(ethynyl)benzene 、 9,10-二碘蒽 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以43%的产率得到
  参考文献：
  名称：

  Arylene Ethynylene Macrocycles with Intramolecular π−π Stacking

  摘要：

  Arylene ethynylene macrocycles containing 9,10-anthrylene or 1,4-naphthylene units were synthesized. In chloroform, significant resonance upfield shifting was observed with beta-protons of anthrylene and naphthylene in NMR spectra. This was considered to result from partial stacking of these aromatic units intramolecularly, driven by attractive pi-pi interactions. DFT calculations supported the proposed intramolecular stacking motif. Moreover, a liquid-crystal phase was exhibited by the anthrylene-containing macrocycle, by virtue of the unique discotic shape.

  DOI：

  10.1021/ol101914f