4'-[3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propoxy]-biphenyl-4-carbaldehyde | 429686-22-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4'-[3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propoxy]-biphenyl-4-carbaldehyde
• CAS: 429686-22-6
• 化学式: C₃₉H₆₂O₁₀
• 分子量: 690.915
• InChiKey: ZAPYTZMIPNWFJI-UHFFFAOYSA-N

物化性质

• 沸点：
  715.0±60.0 °C(predicted)
• 密度：
  1.055±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.39
• 重原子数：
  49.0
• 可旋转键数：
  31.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  100.14
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  4,4'-双(二乙氧基膦酰甲基)联苯 、 4'-[3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propoxy]-biphenyl-4-carbaldehyde 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以50.2%的产率得到1-[3-[3-ethoxy-2,2-bis(ethoxymethyl)propoxy]-2-[[3-ethoxy-2,2-bis(ethoxymethyl)propoxy]methyl]propoxy]-4-[4-[(E)-2-[4-[4-[(E)-2-[4-[4-[3-[3-ethoxy-2,2-bis(ethoxymethyl)propoxy]-2-[[3-ethoxy-2,2-bis(ethoxymethyl)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：

  3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propene 在 吡啶 、 硼烷 、 potassium carbonate 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 37.5h， 生成 4'-[3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propoxy]-biphenyl-4-carbaldehyde
  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