8,11,14,17,20,23,35,38,41,44,47,50-dodecaoxahexacyclo[49.2.2.2^4,7.1^24,28.1^30,34.0^27,31]nonapentaconta-1(53),2,4,6,24(57),25,27,30,32,34(56),51,54,58-tridecaen-29-one | 1415251-56-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: 8,11,14,17,20,23,35,38,41,44,47,50-dodecaoxahexacyclo[49.2.2.2^4,7.1^24,28.1^30,34.0^27,31]nonapentaconta-1(53),2,4,6,24(57),25,27,30,32,34(56),51,54,58-tridecaen-29-one
• CAS: 1415251-56-7
• 化学式: C₄₇H₅₆O₁₃
• 分子量: 828.954
• InChiKey: TVQYGDXZGAEEBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.43
• 重原子数：
  60.0
• 可旋转键数：
  0.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  127.83
• 氢给体数：
  0.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  8,11,14,17,20,23,35,38,41,44,47,50-dodecaoxahexacyclo[49.2.2.2^4,7.1^24,28.1^30,34.0^27,31]nonapentaconta-1(53),2,4,6,24(57),25,27,30,32,34(56),51,54,58-tridecaen-29-one 、 N,N'-dimethyl-4,4'-bipyridinium dihexafluorophosphate 在 3-硝基苯甲醇 作用下， 生成
  参考文献：
  名称：

  Synthesis and properties of new fluorenonocrownophanes having a stilbene fragment and their reaction with paraquat

  摘要：

  New crownophanes containing 2,7-dioxyfluorenone and 4,4'-dioxystilbene fragments linked through di-, three, tetra-, and pentaethylene glycol linkers were synthesized. The formation of pseudorotaxanetype host-guest complexes in reactions of these crownophanes with 1,1'-dimethyl-4,4'-bipyridinium dication was detected by fast atom bombardment mass spectrometry, H-1 NMR, and electron spectroscopy.

  DOI：

  10.1134/s1070428012100168
• 作为产物：
  描述：

  2,7-bis(15-tosyloxy-1,4,7,10,13-pentaoxapentadecyl)-9H-fluoren-9-one 、 二苯乙烯-4,4’-二醇 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 50.0h， 以43%的产率得到8,11,14,17,20,23,35,38,41,44,47,50-dodecaoxahexacyclo[49.2.2.2^4,7.1^24,28.1^30,34.0^27,31]nonapentaconta-1(53),2,4,6,24(57),25,27,30,32,34(56),51,54,58-tridecaen-29-one
  参考文献：
  名称：

  Synthesis and properties of new fluorenonocrownophanes having a stilbene fragment and their reaction with paraquat

  摘要：

  New crownophanes containing 2,7-dioxyfluorenone and 4,4'-dioxystilbene fragments linked through di-, three, tetra-, and pentaethylene glycol linkers were synthesized. The formation of pseudorotaxanetype host-guest complexes in reactions of these crownophanes with 1,1'-dimethyl-4,4'-bipyridinium dication was detected by fast atom bombardment mass spectrometry, H-1 NMR, and electron spectroscopy.

  DOI：

  10.1134/s1070428012100168