| 1416739-12-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1416739-12-2
• 化学式: C₂₇H₄₄O₅
• 分子量: 448.643
• InChiKey: YKHAXBBWMNXQFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.99
• 重原子数：
  32.0
• 可旋转键数：
  19.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  72.83
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 三溴化磷 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 8.0h， 以92%的产率得到
  参考文献：
  名称：

  Mesomorphic [2]Rotaxanes: Sheltering Ionic Cores with Interlocking Components

  摘要：

  Two types of liquid crystalline [2]rotaxanes based on a conventional tetracatenar motif (a rod-shaped molecule with two side chains at each end) have been prepared. Dicationic compounds with ester stoppers and tetracationic materials with pyridinium stoppers are compared to each other and their dumbbell shaped analogs. Since the ionic core contributes about 70% to the overall length and molecular weight of the molecules, sheltering the ionic cores with an interlocked neutral macrocycle has considerable effect on the mesomorphism and thermal stability of the materials. The influence of the sheltering macrocycle, the numbers of charges on the core and the size and nature of the side chains (aliphatic vs siloxane) were probed. [2]Rotaxanes with linear side chains and minimum ratios of chain-to-core volumes of about 0.35 and 0.30 for tetra- and dicationic compounds, respectively, display smectic liquid crystal phases. Larger ratios increase the temperature range of the smectic A phases beyond the decomposition temperatures; a disadvantage for processing because no stable isotropic liquid phase is available. The change from tetra- to dicationic [2]rotaxanes increased not only the fluidity of their smectic A phases but also their thermal and chemical stability. Branched side chains (2-hexyldecyl) disfavor the formation of lamellar mesophases and, instead, induce higher ordered soft crystal phases. No liquid crystal phases but soft crystal phases are observed for the analogous di- and tetracationic compounds without an ion sheltering interlocked macrocycle (dumbbells).

  DOI：

  10.1021/ja309558p
• 作为产物：
  描述：

  5-(羟甲基)异酞酸二乙酯 、 1-壬醇 在 titanium(IV)isopropoxide 作用下， 以83%的产率得到
  参考文献：
  名称：

  Mesomorphic [2]Rotaxanes: Sheltering Ionic Cores with Interlocking Components

  摘要：

  Two types of liquid crystalline [2]rotaxanes based on a conventional tetracatenar motif (a rod-shaped molecule with two side chains at each end) have been prepared. Dicationic compounds with ester stoppers and tetracationic materials with pyridinium stoppers are compared to each other and their dumbbell shaped analogs. Since the ionic core contributes about 70% to the overall length and molecular weight of the molecules, sheltering the ionic cores with an interlocked neutral macrocycle has considerable effect on the mesomorphism and thermal stability of the materials. The influence of the sheltering macrocycle, the numbers of charges on the core and the size and nature of the side chains (aliphatic vs siloxane) were probed. [2]Rotaxanes with linear side chains and minimum ratios of chain-to-core volumes of about 0.35 and 0.30 for tetra- and dicationic compounds, respectively, display smectic liquid crystal phases. Larger ratios increase the temperature range of the smectic A phases beyond the decomposition temperatures; a disadvantage for processing because no stable isotropic liquid phase is available. The change from tetra- to dicationic [2]rotaxanes increased not only the fluidity of their smectic A phases but also their thermal and chemical stability. Branched side chains (2-hexyldecyl) disfavor the formation of lamellar mesophases and, instead, induce higher ordered soft crystal phases. No liquid crystal phases but soft crystal phases are observed for the analogous di- and tetracationic compounds without an ion sheltering interlocked macrocycle (dumbbells).

  DOI：

  10.1021/ja309558p