| 429686-21-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 429686-21-5
• 化学式: C₃₇H₅₈O₁₂
• 分子量: 694.86
• InChiKey: DUCLHWPSHFVBEO-UHFFFAOYSA-N

物化性质

• 沸点：
  718.9±60.0 °C(predicted)
• 密度：
  1.094±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.08
• 重原子数：
  49.0
• 可旋转键数：
  33.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  118.6
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  4,4'-双(二乙氧基膦酰甲基)联苯 、 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以48.3%的产率得到1-[3-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-2-[[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]methyl]propoxy]-4-[4-[(E)-2-[4-[4-[(E)-2-[4-[4-[3-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-2-[[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]methyl]propoxy]phenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]benzene
  参考文献：
  名称：

  Self-Assembly of Molecular Dumbbells into Organized Bundles with Tunable Size

  摘要：

  Dumbbell-shaped molecules consisting of three biphenyls connected through vinyl linkages as a conjugated rod segment and aliphatic polyether dendritic wedges with different cross-sections (i.e., dibranch (1), tetrabranch (2) and hexabranch (3)) were synthesized and characterized. The molecular dumbbells self-assemble into discrete bundles that organize into three-dimensional superlattices. Molecule 1, based on a dibranched dendritic wedge, organizes into primitive monoclinic-crystalline and body-centered, tetragonal liquid crystalline structures, while molecules 2 and 3, based on tetra- and hexabranched dendritic wedges, respectively, form only body-centered, tetragonal liquid crystalline structures. X-ray diffraction experiments and density measurements showed that the rod-bundle cross-sectional area decreases with increasing cross-section of the dendritic wedges. The influences of supramolecular structure on the bulk-state optical properties were investigated by measuring the UV/Vis absorption and steady state fluorescence spectroscopies. As the cross-section of the dendritic wedge of the molecule increases, the absorption and emission maxima shift to higher energy. This can be attributed to a quantum size effect of the three-dimensionally confined nanostructure.

  DOI：

  10.1002/1521-3765(20020215)8:4<876::aid-chem876>3.0.co;2-m
• 作为产物：
  描述：

  Toluene-4-sulfonic acid 3-[3-(2-methoxy-ethoxy)-2-(2-methoxy-ethoxymethyl)-propoxy]-2-[3-(2-methoxy-ethoxy)-2-(2-methoxy-ethoxymethyl)-propoxymethyl]-propyl ester 在 potassium carbonate 、 pyridinium chlorochromate 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 30.0h， 生成
  参考文献：
  名称：

  Self-Assembly of Molecular Dumbbells into Organized Bundles with Tunable Size

  摘要：

  Dumbbell-shaped molecules consisting of three biphenyls connected through vinyl linkages as a conjugated rod segment and aliphatic polyether dendritic wedges with different cross-sections (i.e., dibranch (1), tetrabranch (2) and hexabranch (3)) were synthesized and characterized. The molecular dumbbells self-assemble into discrete bundles that organize into three-dimensional superlattices. Molecule 1, based on a dibranched dendritic wedge, organizes into primitive monoclinic-crystalline and body-centered, tetragonal liquid crystalline structures, while molecules 2 and 3, based on tetra- and hexabranched dendritic wedges, respectively, form only body-centered, tetragonal liquid crystalline structures. X-ray diffraction experiments and density measurements showed that the rod-bundle cross-sectional area decreases with increasing cross-section of the dendritic wedges. The influences of supramolecular structure on the bulk-state optical properties were investigated by measuring the UV/Vis absorption and steady state fluorescence spectroscopies. As the cross-section of the dendritic wedge of the molecule increases, the absorption and emission maxima shift to higher energy. This can be attributed to a quantum size effect of the three-dimensionally confined nanostructure.

  DOI：

  10.1002/1521-3765(20020215)8:4<876::aid-chem876>3.0.co;2-m