1,3,5-tris(4-benzyloxy-3-methoxycarbonylphenyl)benzene | 484052-47-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,3,5-tris(4-benzyloxy-3-methoxycarbonylphenyl)benzene
• 英文别名: Methyl 5-[3,5-bis(3-methoxycarbonyl-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxybenzoate
• CAS: 484052-47-3
• 化学式: C₅₁H₄₂O₉
• 分子量: 798.889
• InChiKey: QSLYEOBTXFCXQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.8
• 重原子数：
  60
• 可旋转键数：
  18
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1,3,5-tris(4-benzyloxy-3-methoxycarbonylphenyl)benzene 在 sodium hydroxide 、 氯化亚砜 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 生成 1,3,5-tris(4-benzyloxy-3-chloroformylphenyl)benzene
  参考文献：
  名称：

  A ‘naked-eye’ chemosensor system for phytate

  摘要：

  We report the synthesis of two new anion receptors of a covalently linked 1, 3,5-triarylbenzoamido-crown ether. Our results show that combined with a picrate salt they act by means of an intermolecular charge transfer process (EDA complex), as naked-eye sensors for basic anions, especially for sodium phytate in DMSO/HO2 (1:1). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2003.11.125
• 作为产物：
  描述：

  水杨酸甲酯 在 PPA 、 四氯化硅 、 caesium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 31.0h， 生成 1,3,5-tris(4-benzyloxy-3-methoxycarbonylphenyl)benzene
  参考文献：
  名称：

  Dual Binding Mode of Methylmethanetriacetic Acid to Tripodal Amidopyridine Receptors

  摘要：

  A series of tripodal amidopyridine receptors capable of selective recognition of methylmethanetriacetic acid (MMTA) in organic solvents is described. Intramolecular hydrogen-bonding groups, built into some of the receptors, were designed as preorganization devices. Binding was studied by NMR titration, variable temperature NMR experiments, 2D-NMR, isothermal titration calorimetry, and single-crystal X-ray crystallography. The results reveal that a balancing act between inter- and intramolecular hydrogen-bonding interactions in the complexes governs both the dynamics and the geometry of binding. Receptor 1b (without intramolecular hydrogen-bonding groups) features a simple symmetric MMTA binding geometry with optimal enthalpic interactions. In sharp contrast, receptor 1a (with intramolecular hydrogen-bonding groups) reveals a temperature-dependent dual binding mode where MMTA can bind in two completely different geometries. The two solution binding geometries of 1a.AMTA were unraveled by NMR experiments and correlated to the X-ray structures.

  DOI：

  10.1021/jo025787l

文献信息

• Molecular recognition of cis-1,3,5-cyclohexane tricarboxylic acid
  作者：Pablo Ballester、Antoni Costa、Pere M. Deyà、José F. González、M.Carmen Rotger、Ghislain Deslongchamps

  DOI：10.1016/s0040-4039(00)73106-6

  日期：1994.5

  The design and synthesis of a new receptor designed to bind tricarboxylic acids in organic solvents is described. The properties of the complex formed between the new receptor and cis-1,3,5-cyclohexanetricarboxylic acid are studied.