15-Tert-butyl-5,25-dimethyl-30,33,36,38,41,44-hexaoxa-5,11,19,25-tetrazaheptacyclo[24.11.9.27,10.220,23.14,37.113,17.029,45]dopentaconta-1(37),2,4(47),7,9,13(50),14,16,20(49),21,23(48),26(46),27,29(45),51-pentadecaene-6,12,18,24-tetrone | 430457-33-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 15-Tert-butyl-5,25-dimethyl-30,33,36,38,41,44-hexaoxa-5,11,19,25-tetrazaheptacyclo[24.11.9.27,10.220,23.14,37.113,17.029,45]dopentaconta-1(37),2,4(47),7,9,13(50),14,16,20(49),21,23(48),26(46),27,29(45),51-pentadecaene-6,12,18,24-tetrone
• CAS: 430457-33-3
• 化学式: C₄₈H₅₀N₄O₁₀
• 分子量: 842.946
• InChiKey: AUNOKCSRBCOMQB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  62
• 可旋转键数：
  1
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  154
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  间苯二甲酰氯 、 4-Tritylphenolate potassium salt 、 15-Tert-butyl-5,25-dimethyl-30,33,36,38,41,44-hexaoxa-5,11,19,25-tetrazaheptacyclo[24.11.9.27,10.220,23.14,37.113,17.029,45]dopentaconta-1(37),2,4(47),7,9,13(50),14,16,20(49),21,23(48),26(46),27,29(45),51-pentadecaene-6,12,18,24-tetrone 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 96.0h， 以6%的产率得到bis(4-tritylphenyl) benzene-1,3-dicarboxylate;15-tert-butyl-5,25-dimethyl-30,33,36,38,41,44-hexaoxa-5,11,19,25-tetrazaheptacyclo[24.11.9.27,10.220,23.14,37.113,17.029,45]dopentaconta-1(37),2,4(47),7,9,13(50),14,16,20(49),21,23(48),26(46),27,29(45),51-pentadecaene-6,12,18,24-tetrone
  参考文献：
  名称：

  Recognition-directed assembly of salt-binding [2]rotaxanes

  摘要：

  This paper describes the synthesis of four isomeric [2]rotaxanes and includes the first example of a salt binding [2]rotaxane with the following key observations. In polar solvents the [2]rotaxane undergoes a relatively slow co-conformational exchange that produces broad signals in the H-1 NMR spectrum. Upon complexation with K+, the NMR signals sharpen apparently because the rotaxane adopts a single co-conformation. In contrast, the binding of Cl- has no effect on the rotaxane's dynamic behavior. Although the binding of K+ induces a preorganization of the [2]rotaxane it does not change the rotaxane/Cl association constant. The paper finishes with a discussion of the future directions of this work. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01108-5
• 作为产物：
  描述：

  5-tert-butylisophthaloyl dichloride 、 N-methyl-N-[24-[methyl-(4-nitrobenzoyl)amino]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-4-nitrobenzamide 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以45%的产率得到15-Tert-butyl-5,25-dimethyl-30,33,36,38,41,44-hexaoxa-5,11,19,25-tetrazaheptacyclo[24.11.9.27,10.220,23.14,37.113,17.029,45]dopentaconta-1(37),2,4(47),7,9,13(50),14,16,20(49),21,23(48),26(46),27,29(45),51-pentadecaene-6,12,18,24-tetrone
  参考文献：
  名称：

  Recognition-directed assembly of salt-binding [2]rotaxanes

  摘要：

  This paper describes the synthesis of four isomeric [2]rotaxanes and includes the first example of a salt binding [2]rotaxane with the following key observations. In polar solvents the [2]rotaxane undergoes a relatively slow co-conformational exchange that produces broad signals in the H-1 NMR spectrum. Upon complexation with K+, the NMR signals sharpen apparently because the rotaxane adopts a single co-conformation. In contrast, the binding of Cl- has no effect on the rotaxane's dynamic behavior. Although the binding of K+ induces a preorganization of the [2]rotaxane it does not change the rotaxane/Cl association constant. The paper finishes with a discussion of the future directions of this work. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01108-5