| 247046-90-8

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 247046-90-8
• 化学式: C₆₆H₈₆N₄OSiZn
• 分子量: 1044.91
• InChiKey: XICOHJRNLTYXBC-WFKPIJLKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.29
• 重原子数：
  73.0
• 可旋转键数：
  23.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  74.21
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 丁二酰氯 在 (C₂H₅)3N 、 DMAP 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Product-Induced Distortion of a Metalloporphyrin Host:  Implications for Acceleration of Diels−Alder Reactions

  摘要：

  New cyclic metalloporphyrin hosts, 6 and 7, have been prepared. At 0.33 mM in dichloromethane at 25 degrees C, they accelerate 65-fold and 840-fold respectively the reaction of diene 1 and dienophile 2 and also bind the hetero Diels-Alder product 3 very strongly. More importantly, small single crystals of solvated 6, 7, and the 6 3 complex were grown and their structures were determined. As the Diels-Alder product resembles the Diels-Alder transition state, the structures of the product-free host 6 and the 6 3 host-product complex allow, for the first time for synthetic receptors, a detailed structural analysis of the geometrical changes imposed on an accelerating agent on binding of a Diels-Alder product. Comparison of these structures reveals that when the Diels-Alder product 3 is bound within the cavity, it induces significant structural changes in 6. This provides the first crystallographic structural evidence that accelerated product formation can be accompanied by substantial host distortion. Desolvation of host and guests emerges as another factor, implying that solvent stabilization is not as significant for the host-accelerated reaction as in the control (host free) reaction.

  DOI：

  10.1021/ja9922227

文献信息

• A general route for the synthesis of flexible porphyrin dimers
  作者：Lance.J. Twyman、Jeremy.K.M. Sanders

  DOI：10.1016/s0040-4039(99)01375-1

  日期：1999.9

  The synthesis of two cyclic porphyrin dimers is reported. In each case the porphyrins are connected by a rigid butadiyne link, and a flexible alkyl chain tether. The length of this tether controls both the porphyrin-porphyrin distance, and porphyrin-porphyrin geometry. It is hoped that the extra flexibility designed within these molecules will enable them to act as general catalytic hosts for future

  报道了两个环状卟啉二聚体的合成。在每种情况下，卟啉均通过刚性丁二炔键和柔性烷基链连接。系链的长度控制着卟啉-卟啉的距离以及卟啉-卟啉的几何形状。希望在这些分子中设计的额外灵活性将使它们能够充当一般催化主体，以供将来研究。