3,6-Bis[[1-[4-(4-tritylphenoxy)butyl]triazol-4-yl]methoxy]xanthen-9-one;7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone | 1261351-53-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 3,6-Bis[[1-[4-(4-tritylphenoxy)butyl]triazol-4-yl]methoxy]xanthen-9-one;7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
• CAS: 1261351-53-4
• 化学式: C₅₆H₅₂N₄O₄*C₇₇H₆₆N₆O₆
• 分子量: 2016.46
• InChiKey: IONYJINYTDSEOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.7
• 重原子数：
  153
• 可旋转键数：
  28
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  241
• 氢给体数：
  4
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  3,6-Bis[[1-[4-(4-tritylphenoxy)butyl]triazol-4-yl]methoxy]xanthen-9-one 、 9,10-蒽双(甲胺) 、 5-tert-butylisophthaloyl dichloride 在 三乙胺 作用下， 以 氯仿 为溶剂， 以26%的产率得到3,6-Bis[[1-[4-(4-tritylphenoxy)butyl]triazol-4-yl]methoxy]xanthen-9-one;7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
  参考文献：
  名称：

  Macrocycle Breathing in [2]Rotaxanes with Tetralactam Macrocycles

  摘要：

  The structural dynamics of two pairs of [2]rotaxanes were compared using variable-temperature NMR. Each rotaxane had a surrounding tetralactam macrocycle with either 2,6-pyridine dicarboxamide or isophthalamide bridging units. Differences were observed in two types of rotational processes: spinning of the phenylene wall units in the surrounding macrocycle of squaraine rotaxanes and macrocycle pirouetting in xanthone rotaxanes. The rotaxanes with macrocycles containing 2,6-pyridine dicarboxamide bridges exhibited higher rotational barriers due to a cavity contraction effect, which disfavored macrocycle breathing.

  DOI：

  10.1021/jo1020739

文献信息

• Macrocycle Breathing in [2]Rotaxanes with Tetralactam Macrocycles
  作者：Ivan Murgu、Jeffrey M. Baumes、Jens Eberhard、Jeremiah J. Gassensmith、Easwaran Arunkumar、Bradley D. Smith

  DOI：10.1021/jo1020739

  日期：2011.1.21

  The structural dynamics of two pairs of [2]rotaxanes were compared using variable-temperature NMR. Each rotaxane had a surrounding tetralactam macrocycle with either 2,6-pyridine dicarboxamide or isophthalamide bridging units. Differences were observed in two types of rotational processes: spinning of the phenylene wall units in the surrounding macrocycle of squaraine rotaxanes and macrocycle pirouetting in xanthone rotaxanes. The rotaxanes with macrocycles containing 2,6-pyridine dicarboxamide bridges exhibited higher rotational barriers due to a cavity contraction effect, which disfavored macrocycle breathing.