5,17-dimethyl-11,23-dioctylcalix<4>arene | 132351-57-6

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 5,17-dimethyl-11,23-dioctylcalix<4>arene
• CAS: 132351-57-6；132749-07-6
• 化学式: C₄₆H₆₀O₄
• 分子量: 676.98
• InChiKey: ZMUTZIWHSUDENK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.61
• 重原子数：
  50.0
• 可旋转键数：
  14.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  80.92
• 氢给体数：
  4.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4-辛基酚 在 氢溴酸 、 四氯化钛 、 溶剂黄146 作用下， 以 1,4-二氧六环 为溶剂， 反应 96.33h， 生成 5,17-dimethyl-11,23-dioctylcalix<4>arene
  参考文献：
  名称：

  Structure of 5,17-dimethyl-11,23-dioctylcalix[4]arene

  摘要：

  The title compound C46O4H60 crystallizes in the triclinic space group, P1 bar, with a = 11.584(2), b = 16.261(2), c = 11.172(1) angstron, alpha = 103.15(8), beta = 95.68(1), gamma = 96.85(1)-degrees. The structure was solved by direct methods, and refined by weighted full-matrix least squares to R = 0.097. This is the second calix[4]arene with two different alkyl substituents at para positions of the phenolic rings. The macrocycle adopts the cone conformation. Interactions CH3-pi are established between two calixarenes related by a center of symmetry. Comparisons are made between the conformation of this molecule and that of symmetrically substituted calix[4]arenes.

  DOI：

  10.1007/bf01158978