26,28-dihydroxy-25,27-dimethoxycalix[4]arene-11,23-diphosphonic acid | 460718-48-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 26,28-dihydroxy-25,27-dimethoxycalix[4]arene-11,23-diphosphonic acid
• CAS: 460718-48-3
• 化学式: C₃₀H₃₀O₁₀P₂
• 分子量: 612.51
• InChiKey: KAKYPMIRPWTKRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  42.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  173.98
• 氢给体数：
  6.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 水 、 lanthanum(III) nitrate hexahydrate 、 26,28-dihydroxy-25,27-dimethoxycalix[4]arene-11,23-diphosphonic acid 在 HNO₃ 作用下， 以 甲醇 为溶剂， 生成 [La(26,28-dihydroxy-25,27-dimethoxycalix[4]arene-11,23-diphosphonic acid)(NO3)(H2O)2]*2H2O*2CH3OH
  参考文献：
  名称：

  Novel polymeric metal complexes of calix[4]arene-11,23-diphosphonic acid: synthesis and structure determination

  摘要：

  New calixarene derivatives bearing two phosphonic acid groups, 25,27-dimethoxy-26,28-dihydroxycalix[4]arene-11,23-diphosphonic acid 3 and its tetraethyl ester 2 were synthesized. Their X-ray structures confirmed cone conformation of the molecules, more deformed for the ester due to bulky ethyl groups. Complexes [CaH2L(MeOH)(2)].4 MeOH (4) and [LnH(2)L(NO3)(H2O)(2)].2 H2O 2 MeOH (Ln = La(III), Pr(III), Nd(III), H4L = 26,28-dihydroxy-25,27-dimethoxycalix[4]arene- 11,23-diphosphonic acid) were also prepared. Structures of the Ca(II) complex 4 and Nd(III) complex 5 were determined by X-ray analysis. The structural motif of 4 is similar to that found for the free acid 3. The calixarenes are linked by coordination of phosphonates to Ca(II) in a polymeric structure instead of a network of hydrogen bonds in 3. Structure of 5 is different: four calixarene molecules are linked through coordination to Nd(III) in a supramolecular macroring, which forms a pore (approximately 17 Angstrom in diameter) penetrating through the structure. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)00711-9