11,23-dibromo-5,17-bis(N-phenylaminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene

• 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: 11,23-dibromo-5,17-bis(N-phenylaminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene
• 英文别名: 11,23-dibromo-5-N,17-N-diphenyl-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-dicarboxamide
• 化学式: C₅₄H₅₆Br₂N₂O₆
• 分子量: 988.856
• InChiKey: VGNMKCBLVKWFEU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.2
• 重原子数：
  64
• 可旋转键数：
  16
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  95.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  11,23-dibromo-5,17-bis(N-phenylaminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene 、 碘甲烷 在 potassium tert-butylate 作用下， 生成 11,23-dibromo-5,17-bis(N-methyl-N-phenylaminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene
  参考文献：
  名称：

  Synthesis and Structural Properties of 5,17-Bis(N-methyl-N-arylaminocarbonyl)calix[4]arenes. Directing the Substituents toward the Cavity by Use of the Cis-Generating Property of the N-Methylaminocarbonyl Linker

  摘要：

  A series of cone 5,17-bis(N-arylaminocarbonyl)calix[4]arenes were synthesized and N-methylated using an easy and high-yielding methylation procedure. The structures of the cone 5,17-bis(N-methyl-N-arylaminocarbonyl)calix[4]arene were studied in solution by NMR spectroscopy and in the solid state by X-ray structural resolution. The use of the N-methylaminocarbonyl linker between the calix[4]arene and the aromatic substituent was found to have a dominant influence on the molecular structure, forcing the substituent toward the cavity of the calix[4]arene regardless of the size of the substituent. The linker may be a very useful structure generator when considering the design of molecular receptors.

  DOI：

  10.1021/jo981649d
• 作为产物：
  描述：

  苯胺 、 11,23-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-dicarbonyl chloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以74%的产率得到11,23-dibromo-5,17-bis(N-phenylaminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene
  参考文献：
  名称：

  Synthesis and Structural Properties of 5,17-Bis(N-methyl-N-arylaminocarbonyl)calix[4]arenes. Directing the Substituents toward the Cavity by Use of the Cis-Generating Property of the N-Methylaminocarbonyl Linker

  摘要：

  A series of cone 5,17-bis(N-arylaminocarbonyl)calix[4]arenes were synthesized and N-methylated using an easy and high-yielding methylation procedure. The structures of the cone 5,17-bis(N-methyl-N-arylaminocarbonyl)calix[4]arene were studied in solution by NMR spectroscopy and in the solid state by X-ray structural resolution. The use of the N-methylaminocarbonyl linker between the calix[4]arene and the aromatic substituent was found to have a dominant influence on the molecular structure, forcing the substituent toward the cavity of the calix[4]arene regardless of the size of the substituent. The linker may be a very useful structure generator when considering the design of molecular receptors.

  DOI：

  10.1021/jo981649d