N-methyl-p-tert-butyl-homoazacalix[4]arene | 651014-16-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: N-methyl-p-tert-butyl-homoazacalix[4]arene
• 英文别名: N-methyl-p-tert-butyldihomoammoniocalix[4]arene；5,11,17,25-Tetratert-butyl-21-methyl-21-azapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaene-27,28,29,30-tetrol
• CAS: 651014-16-3
• 化学式: C₄₆H₆₁NO₄
• 分子量: 691.995
• InChiKey: WOCWHXANJXNZJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.4
• 重原子数：
  51
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  84.2
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-methyl-p-tert-butyl-homoazacalix[4]arene 、 吡啶 、 uranyl nirate hexahydrate 、 lithium hydroxide monohydrate 以 吡啶 、 甲醇 、 氯仿 为溶剂， 生成 diaquadipyridinelithium dioxo[1(5),3(5),5(5),7(5)-tetra-tert-butyl-1(2),3(2),5(2),7(2)-tetraoxido-9-methyl-9-azonia-1,3,5,7(1,3)-tetrabenzenanocyclophane-
  参考文献：
  名称：

  A uranyl ion complex ofN-methyl-p-tert-butyldihomoammoniocalix[4]arene with diaquadipyridinelithium as counter-ion

  摘要：

  The title complex, diaquadipyridinelithium (N-methyl-p-tert-butyldihomoammoniocalix[4] arene-kappa(4) O) dioxouranium(VI) tripyridine solvate monohydrate, [Li(C5H5N)(2)(H2O)(2)][UO2( C46H58NO4)].3C(5)H(5)N.H2O, contains an 'internal' tetraphenoxide-coordinated uranyl complex of the macrocycle, in which the protonated N atom is involved in an intramolecular hydrogen bond with the uranyl oxo group located in the cavity. The Li+ ion is in a tetrahedral environment and its two water ligands are involved in hydrogen bonds with two phenoxide O atoms, two pyridine molecules and one water molecule. This arrangement is compared with those obtained previously for other homoazacalixarenes and also for homooxacalixarenes in the presence of alkali metal hydroxides.

  DOI：

  10.1107/s0108270103015786
• 作为产物：
  描述：

  聚合甲醛 、 4-叔丁基苯酚 、 甲胺 在 氢氧化钾 作用下， 以 水 、 xylene 为溶剂， 反应 96.0h， 以29.3%的产率得到N-methyl-p-tert-butyl-homoazacalix[4]arene
  参考文献：
  名称：

  Structures and C–H⋯π interactions in DMF inclusion complexes of homoazacalix[4]arenes

  摘要：

  The molecular packing modes of DMF inclusion complexes of three homoazacalix[4]arenes were significantly changed by altering the substituents on the azacalixarene skeleton. As for N-methyl-p-tert-butyl-homoazacalix[4]arene, one of the phenolic OH protons transferred to the nitrogen atom was being accompanied by the inclusion of a DMF molecule. The DMF molecule in the cavity of each azacalixarenes is stabilized by C-H-... pi interaction. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.07.144