11,16,17,22,33,38,39,44-Octahexoxy-49,54-dithiaundecacyclo[30.12.4.410,23.14,7.126,29.014,19.035,47.036,41.042,46.013,52.020,51]tetrapentaconta-1(45),4,6,10(53),11,13(52),14,16,18,20(51),21,23(50),26,28,32(48),33,35(47),36,38,40,42(46),43-docosaen-2,8,24,30-tetrayne | 1370545-94-0

• 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: 11,16,17,22,33,38,39,44-Octahexoxy-49,54-dithiaundecacyclo[30.12.4.410,23.14,7.126,29.014,19.035,47.036,41.042,46.013,52.020,51]tetrapentaconta-1(45),4,6,10(53),11,13(52),14,16,18,20(51),21,23(50),26,28,32(48),33,35(47),36,38,40,42(46),43-docosaen-2,8,24,30-tetrayne
• CAS: 1370545-94-0
• 化学式: C₁₀₀H₁₂₀O₈S₂
• 分子量: 1514.18
• InChiKey: SHKRIKPRAWUFSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  31.9
• 重原子数：
  110
• 可旋转键数：
  48
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  130
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  3,6-diethynyl-2,7,10,11-tetrakis(hexyloxy)triphenylene 、 2,7,10,11-tetrakis(hexyloxy)-3,6-bis[2-(5-iodothiophene-2-yl)ethynyl]triphenylene 在 copper(l) iodide 、 potassium carbonate 、 三苯基膦 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.25h， 以13%的产率得到11,16,17,22,33,38,39,44-Octahexoxy-49,54-dithiaundecacyclo[30.12.4.410,23.14,7.126,29.014,19.035,47.036,41.042,46.013,52.020,51]tetrapentaconta-1(45),4,6,10(53),11,13(52),14,16,18,20(51),21,23(50),26,28,32(48),33,35(47),36,38,40,42(46),43-docosaen-2,8,24,30-tetrayne
  参考文献：
  名称：

  Discotic Triphenylene Twins Linked through Thiophene Bridges: Controlling Nematic Behavior in an Intriguing Class of Functional Organic Materials

  摘要：

  Substituted triphenylenes and similar discotic molecules have a strong tendency toward columnar organization. Nematic mesophases are much less commonly observed in discotic systems. We have demonstrated a general strategy whereby discotic triphenylenes can be twinned to form stable, boardlike materials that display only nematic mesophases. The dominant structural feature that leads to nematic behavior is an enforced void region in the center of the macrocycle that results from bridging through the triphenylene 3,6-positions. This precludes simple columnar assembly because it would lead to free space through the center of each stack. Selection of appropriate bridging units allows materials to be designed which combine molecular features, such as the optoelectronic properties of electron-rich triphenylenes and conjugated thiophene units, with the processability, self-healing, and alignment features inherent in nematic mesophases. In addition, communication across twinned structures can lead to additional enhancement of optoelectronic behavior. This is particularly apparent in fully conjugated, planar twin 12 which is formally expected to have some antiaromatic character. This character is manifested in its spectral properties, and particularly noteworthy is its strong, Stokes shifted emission at around 500 nm

  DOI：

  10.1021/jo3002886