5,11-dicyano-17,23-dinitro-25,26,27,28-tetrapropoxycalix[4]arene | 180523-86-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5,11-dicyano-17,23-dinitro-25,26,27,28-tetrapropoxycalix[4]arene
• 英文别名: 17,23-Dinitro-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,11-dicarbonitrile
• CAS: 180523-86-8
• 化学式: C₄₂H₄₄N₄O₈
• 分子量: 732.833
• InChiKey: LORWLINPDUMBJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  54
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  176
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  5,11-dicyano-17,23-dinitro-25,26,27,28-tetrapropoxycalix[4]arene 在 镍 一水合肼 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 0.25h， 生成 5,11-bis(2-chloroacetamido)-17,23-dicyano-25,26,27,28-tetrapropoxycalix[4]arene
  参考文献：
  名称：

  Combination of Calix[4]arenes and Resorcin[4]arenes for the Complexation of Steroids

  摘要：

  Receptor molecules with large cavities synthesized by the combination of building blocks that already possess a cavity, viz. calix[4]arenes and resorcin[4]arenes, are described. These receptor molecules are synthesized by reaction of one or two upper rim 1,2-difunctionalized calix[4]arene fragments oriented either endo or exo toward a cavitand unit. The endo:exo ratio depends on the substituents at the 3- and 4-positions of the calix[4]arenes. These novel receptor molecules complex steroids with association constants of (0.9-9.5) x 10(2) M(-1) in CDCl3.

  DOI：

  10.1021/jo960256g
• 作为产物：
  描述：

  5,11-Diiodo-17,23-dinitro-25,26,27,28-tetrapropoxycalix<4>arene 、 alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 、 三氯化铁 作用下， 以 N-甲基吡咯烷酮 、 水 为溶剂， 反应 5.0h， 以96%的产率得到5,11-dicyano-17,23-dinitro-25,26,27,28-tetrapropoxycalix[4]arene
  参考文献：
  名称：

  Combination of Calix[4]arenes and Resorcin[4]arenes for the Complexation of Steroids

  摘要：

  Receptor molecules with large cavities synthesized by the combination of building blocks that already possess a cavity, viz. calix[4]arenes and resorcin[4]arenes, are described. These receptor molecules are synthesized by reaction of one or two upper rim 1,2-difunctionalized calix[4]arene fragments oriented either endo or exo toward a cavitand unit. The endo:exo ratio depends on the substituents at the 3- and 4-positions of the calix[4]arenes. These novel receptor molecules complex steroids with association constants of (0.9-9.5) x 10(2) M(-1) in CDCl3.

  DOI：

  10.1021/jo960256g