out,out-6,13,23,30,39,46-Hexaoxaoctacyclo<16.16.16.2^2,5.2^14,17.2^19,22.2^31,34.2^35,38.2^42,50>dohexaconta-2,14,14,16,19,21,31,33,35,37,47,49,51,53,55,57,59,61-octadecaen-8,10,25,27,41,43-hexain | 134513-83-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: out,out-6,13,23,30,39,46-Hexaoxaoctacyclo<16.16.16.2^2,5.2^14,17.2^19,22.2^31,34.2^35,38.2^42,50>dohexaconta-2,14,14,16,19,21,31,33,35,37,47,49,51,53,55,57,59,61-octadecaen-8,10,25,27,41,43-hexain
• 英文别名: out,out-6,13,23,30,39,46-Hexaoxaoctacyclo[16.16.16.2^2,5.2^14,17.2^19,22.2^31,34.2^35,38.2^42,50]dohexaconta-2,14,14,16,19,21,31,33,35,37,47,49,51,53,55,57,59,61-octadecaen-8,10,25,27,41,43-hexain；6,13,23,30,39,46-hexaoxaoctacyclo[16.16.16.22,5.214,17.219,22.231,34.235,38.247,50]dohexaconta-2(62),3,5(61),14,16,19(58),20,22(57),31(56),32,34(55),35,37,47,49,51,53,59-octadecaen-8,10,25,27,41,43-hexayne
• CAS: 134513-83-0
• 化学式: C₅₆H₃₈O₆
• 分子量: 806.914
• InChiKey: YSGWMGPJWCHXDG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.07
• 重原子数：
  62.0
• 可旋转键数：
  0.0
• 环数：
  27.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  55.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  Tris<4-(2-propinyloxy)phenyl>methan 在 吡啶 、 copper(l) chloride 、 copper dichloride 作用下， 以35%的产率得到out,out-6,13,23,30,39,46-Hexaoxaoctacyclo<16.16.16.2^2,5.2^14,17.2^19,22.2^31,34.2^35,38.2^42,50>dohexaconta-2,14,14,16,19,21,31,33,35,37,47,49,51,53,55,57,59,61-octadecaen-8,10,25,27,41,43-hexain
  参考文献：
  名称：

  Berscheid, Ralf; Nieger, Martin; Voegtle, Fritz, Chemische Berichte, 1992, vol. 125, # 7, p. 1687 - 1696

  摘要：

  DOI：

文献信息

• Inclusion of acetonitrile in a macrobicyclic host molecule
  作者：Fritz Vögtle、Ralf Berscheid、Wolfgang Schnick

  DOI：10.1039/c39910000414

  日期：——

  The first inclusion complex of acetonitrile in a molecular cavity is described; X-ray structure and IR spectra show that the pi-donor host 4 encloses acetonitrile as a pi-acceptor selectively inside its molecular cavity, whereas empty intermolecular cavities are not occupied by acetonitrile.