6,6,41,41-Tetraoxo-11,36-dioxa-6lambda6,41lambda6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone | 476488-97-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 6,6,41,41-Tetraoxo-11,36-dioxa-6lambda6,41lambda6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
• 英文别名: 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
• CAS: 476488-97-8
• 化学式: C₅₀H₂₈N₂O₁₀S₂
• 分子量: 880.912
• InChiKey: SAGVXFPNTLKYEJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  64
• 可旋转键数：
  0
• 环数：
  29.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  178
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  芘 、 6,6,41,41-Tetraoxo-11,36-dioxa-6lambda6,41lambda6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone 以 hexafluoropropan-2-ol 、 氯仿 为溶剂， 生成 21,22,23,26,27,28-hexahydro-4,11-dioxa-6,9-dithia-2(2,7)-benzo[lmn][3,8]phenanthrolina-1,3(1,3),5,7,8,10(1,4)-hexabenzenacycloundecaphane-21,23,26,28-tetraone 6,6,9,9-tetraoxide compound with pyrene (1:1)
  参考文献：
  名称：

  π电子供体底物与大环芳族醚酰亚胺砜的诱导拟合结合：分子组装的多功能方法。

  摘要：

  通过π-官能化的芳基醚砜与均苯四甲酸和1,4,5,8-萘四甲酸二酐的环酰亚胺化作用，获得了通过π堆积供体-受体相互作用结合电子给体芳族底物的新型大环受体。这些大环化合物可与多种π供体底物形成络合物，包括四硫富瓦烯，萘，蒽，pyr，per和这些多环烃的功能衍生物。最终的超分子组装物范围从简单的1：1配合物到[2]-和[3]假轮烷，甚至（由于晶体学紊乱）明显的聚轮烷。在钯（II）离子存在下，大环醚酰亚胺与8-羟基喹啉的络合也观察到了以金属为中心的[3]假轮烷的直接五组分自组装。溶液中的结合研究是通过使用1 H NMR和UV / Vis光谱以及结合的化学计量学通过基于电荷转移吸收带的Job图确定。对于具有大表面积的强π-供体客体，发现最高的缔合常数，特别是association和1-羟基py，其K a值分别为1.4×10 3和2.3×10 3  M -1。受体及其衍生复合物的单晶X射线分析显示，

  DOI：

  10.1002/chem.200901484
• 作为产物：
  描述：

  联-(4-氯二苯砜) 在 N,N-二甲基乙酰胺 、 potassium carbonate 作用下， 以 甲苯 为溶剂， 反应 33.0h， 生成 6,6,41,41-Tetraoxo-11,36-dioxa-6lambda6,41lambda6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
  参考文献：
  名称：

  Macrocyclic Aromatic Ether-Imide-Sulfones:  Versatile Supramolecular Receptors with Extreme Thermochemical and Oxidative Stability

  摘要：

  Macrocyclic receptors having extreme thermo-oxidative stability, and which bind a wide range of electron-donor substrates via pi-stacking donor-acceptor interactions, are accessible by cycloimidization of an amine-functionalized aryl ether-sulfone with pyromellitic dianhydride or 1,4,5,8-naphthalenetetracarboxylic dianhydride. The potential of these receptors in supramolecular chemistry is illustrated, for example, by the spontaneous self-assembly and crystallization of a five-component [3]pseudorotaxane from a solution of its constituents.

  DOI：

  10.1021/ja027851m

文献信息

• Induced-Fit Binding of π-Electron-Donor Substrates to Macrocyclic Aromatic Ether Imide Sulfones: A Versatile Approach to Molecular Assembly
  作者：Howard M. Colquhoun、Zhixue Zhu、David J. Williams、Michael G. B. Drew、Christine J. Cardin、Yu Gan、Andrew G. Crawford、Todd B. Marder

  DOI：10.1002/chem.200901484

  日期：2010.1.18

  The resulting supramolecular assemblies range from simple 1:1 complexes to [2]‐ and [3]pseudorotaxanes and even (as a result of crystallographic disorder) an apparent polyrotaxane. Direct five‐component self‐assembly of a metal‐centred [3]pseudorotaxane is also observed on complexation of a macrocyclic ether imide with 8‐hydroxyquinoline in the presence of palladium(II) ions. Binding studies in solution

  通过π-官能化的芳基醚砜与均苯四甲酸和1,4,5,8-萘四甲酸二酐的环酰亚胺化作用，获得了通过π堆积供体-受体相互作用结合电子给体芳族底物的新型大环受体。这些大环化合物可与多种π供体底物形成络合物，包括四硫富瓦烯，萘，蒽，pyr，per和这些多环烃的功能衍生物。最终的超分子组装物范围从简单的1：1配合物到[2]-和[3]假轮烷，甚至（由于晶体学紊乱）明显的聚轮烷。在钯（II）离子存在下，大环醚酰亚胺与8-羟基喹啉的络合也观察到了以金属为中心的[3]假轮烷的直接五组分自组装。溶液中的结合研究是通过使用1 H NMR和UV / Vis光谱以及结合的化学计量学通过基于电荷转移吸收带的Job图确定。对于具有大表面积的强π-供体客体，发现最高的缔合常数，特别是association和1-羟基py，其K a值分别为1.4×10 3和2.3×10 3  M -1。受体及其衍生复合物的单晶X射线分析显示，
• Macrocyclic Aromatic Ether-Imide-Sulfones:  Versatile Supramolecular Receptors with Extreme Thermochemical and Oxidative Stability
  作者：Howard M. Colquhoun、David J. Williams、Zhixue Zhu

  DOI：10.1021/ja027851m

  日期：2002.11.1

  Macrocyclic receptors having extreme thermo-oxidative stability, and which bind a wide range of electron-donor substrates via pi-stacking donor-acceptor interactions, are accessible by cycloimidization of an amine-functionalized aryl ether-sulfone with pyromellitic dianhydride or 1,4,5,8-naphthalenetetracarboxylic dianhydride. The potential of these receptors in supramolecular chemistry is illustrated, for example, by the spontaneous self-assembly and crystallization of a five-component [3]pseudorotaxane from a solution of its constituents.