[4-[1,2,2-Tris[4-(2-bromobenzoyl)oxyphenyl]ethenyl]phenyl] 2-bromobenzoate | 1355393-59-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: [4-[1,2,2-Tris[4-(2-bromobenzoyl)oxyphenyl]ethenyl]phenyl] 2-bromobenzoate
• 英文别名: [4-[1,2,2-tris[4-(2-bromobenzoyl)oxyphenyl]ethenyl]phenyl] 2-bromobenzoate
• CAS: 1355393-59-7
• 化学式: C₅₄H₃₂Br₄O₈
• 分子量: 1128.46
• InChiKey: BVMWFPSMIAXISG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.4
• 重原子数：
  66
• 可旋转键数：
  16
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  105
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  四-(4-羟基苯)乙烯 、 2-溴苯甲酰氯 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 生成 [4-[1,2,2-Tris[4-(2-bromobenzoyl)oxyphenyl]ethenyl]phenyl] 2-bromobenzoate
  参考文献：
  名称：

  Influence of Halogen Bonding Interactions in Crystalline Networks of Tetraarylethylene Halobenzoyl Esters

  摘要：

  Solid state halogen bonding interactions have been examined in structurally similar tetratopic haloarenes bearing a common tetraphenylethylene core. This study was designed with the aim of providing insight into the relative importance of fundamental solid state halogen bonding interactions (i.e., halogen center dot center dot center dot halogen, halogen center dot center dot center dot pi, and halogen... carbonyl) in systems devoid of strong hydrogen bonding groups. The substrates used in this study all featured four halobenzoate substituents (halogen = Br or I) attached to the four para positions of tetraphenylethylene with conformationally flexible ester linkages. A total of nine crystal structures from five different tetraarylethylene substrates were obtained. While distinct and unique X center dot center dot center dot O and X center dot center dot center dot pi halogen bonding interactions were identified in each structure, all structures displayed nominally similar packing arrangements generally consisting of one-dimensional ribbons aligned to generate non-interpenetrating twodimensional sheets. This feature may be a consequence of extensive edge-to-face arene arene interactions found in each structure and may indicate a greater structure-determining role for aryl-H center dot center dot center dot pi interactions relative to halogen bonding contacts in this system.

  DOI：

  10.1021/cg200986v

文献信息

• Influence of Halogen Bonding Interactions in Crystalline Networks of Tetraarylethylene Halobenzoyl Esters
  作者：Pradeep P. Kapadia、Dale C. Swenson、F. Christopher Pigge

  DOI：10.1021/cg200986v

  日期：2012.2.1

  Solid state halogen bonding interactions have been examined in structurally similar tetratopic haloarenes bearing a common tetraphenylethylene core. This study was designed with the aim of providing insight into the relative importance of fundamental solid state halogen bonding interactions (i.e., halogen center dot center dot center dot halogen, halogen center dot center dot center dot pi, and halogen... carbonyl) in systems devoid of strong hydrogen bonding groups. The substrates used in this study all featured four halobenzoate substituents (halogen = Br or I) attached to the four para positions of tetraphenylethylene with conformationally flexible ester linkages. A total of nine crystal structures from five different tetraarylethylene substrates were obtained. While distinct and unique X center dot center dot center dot O and X center dot center dot center dot pi halogen bonding interactions were identified in each structure, all structures displayed nominally similar packing arrangements generally consisting of one-dimensional ribbons aligned to generate non-interpenetrating twodimensional sheets. This feature may be a consequence of extensive edge-to-face arene arene interactions found in each structure and may indicate a greater structure-determining role for aryl-H center dot center dot center dot pi interactions relative to halogen bonding contacts in this system.