1,4-p-tert-butylcalix[6]benzocrown-4 | 247049-53-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 1,4-p-tert-butylcalix[6]benzocrown-4
• 英文别名: p-tert-butyl-calix[6]arene；3,9,15,21,43,49-Hexatert-butyl-25,28,35,38-tetraoxanonacyclo[21.16.13.17,11.113,17.141,45.147,51.05,39.019,24.029,34]hexapentaconta-1,3,5(39),7,9,11(56),13(55),14,16,19(24),20,22,29,31,33,41,43,45(54),47(53),48,50-henicosaene-53,54,55,56-tetrol
• CAS: 247049-53-2
• 化学式: C₇₆H₉₄O₈
• 分子量: 1135.58
• InChiKey: COEXLSLJEXQQTF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.5
• 重原子数：
  84
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  118
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  四乙二醇二对甲苯磺酸酯 、 1,4-p-tert-butylcalix[6]benzocrown-4 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以46%的产率得到p-tert-butylcalix[6]-1,4-benzocrown-4-2,3-crown-5
  参考文献：
  名称：

  Synthesis and Characterization ofp-tert-Butylcalix[6]-1,4-crown-4-2,6-crown-5,p-tert-Butylcalix[6]-1,4-benzocrown-4-2,3-crown-5

  摘要：

  两种新型杯[6]-双冠，对叔丁基杯[6]-1,4-冠-4-2,6-冠-5和对叔丁基杯[6]-1,4 -苯并冠-4-2,3-冠-5，已被合成并表征。对叔丁基杯[6]-1,4-冠-4-2,6-冠-5的构象可以是(u,d,d,u,d,d)或(u,d,u, u,u,d)，并且不能进一步指定，后者在室温下采用(u,u,u,u,u,u)构象。

  DOI：

  10.1246/cl.2000.1208
• 作为产物：
  描述：

  (1,2-次苯基双(氧基))双(乙烷-2,1-二基)双(4-甲苯磺酸酯) 、 4-叔丁基杯[6]芳烃 在 potassium carbonate 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以55%的产率得到1,4-p-tert-butylcalix[6]benzocrown-4
  参考文献：
  名称：

  Synthesis and Characterization ofp-tert-Butylcalix[6]-1,4-crown-4-2,6-crown-5,p-tert-Butylcalix[6]-1,4-benzocrown-4-2,3-crown-5

  摘要：

  两种新型杯[6]-双冠，对叔丁基杯[6]-1,4-冠-4-2,6-冠-5和对叔丁基杯[6]-1,4 -苯并冠-4-2,3-冠-5，已被合成并表征。对叔丁基杯[6]-1,4-冠-4-2,6-冠-5的构象可以是(u,d,d,u,d,d)或(u,d,u, u,u,d)，并且不能进一步指定，后者在室温下采用(u,u,u,u,u,u)构象。

  DOI：

  10.1246/cl.2000.1208

文献信息

• Selective bridging of p-tert-butylcalix[6]arene with polyethylene glycol ditosylates
  作者：Jiansen Li、Yuanyin Chen、Xueran Lu

  DOI：10.1016/s0040-4020(99)00578-5

  日期：1999.8

  A convenient method for preparing various p-tert-butylcalix[6]crowns and related compounds has been developed. By refluxing p-tert-butylcalix[6]arene with ethylene glycol ditosylate or polyethylene glycol ditosylates using K2CO3 as a base in acetonitrile, 1,2-ethylenecalix[6]arene, 1,3- and 1,4-calix[6]crown-3, 1,3- and 1,4-calix[6]crown-4, 1,4-calix[6]benzocrown-4, 1,2- and 1,3-calix[6]crown-5 were obtained selectively. A rather flattened (o, o, o, o, o, o) conformation, adopted by the constrained 1,4-calix[6]crown-3 at ambient temperature, was observed for the first time. (C) 1999 Elsevier Science Ltd. All rights reserved.
• Molecular design and synthesis of a calix[6]crown-based lithium-selective ionophore
  作者：Yuanyin Chen、Fafu Yang、Shuling Gong

  DOI：10.1016/s0040-4039(00)00729-2

  日期：2000.6

  Several 1,4-bridged calix[6]arene tetraesters were prepared from 1,4-p-tert-calix[6]crown-4's by etherifying with ethyl bromoacetate. It was found that the 1,4-p-tert-calix[6]crown-4 tetraethylester (3a) and the 1,4-p-tert-calix[6]benzocrown-4 tetramethylester (4b) exhibit very high selectivity toward lithium and sodium ions, respectively. The ion selectivity is very sensitive to the structure of polyoxyethylene spacer and the R in the ester moiety. (C) 2000 Elsevier Science Ltd. All rights reserved.
• Synthesis of p-tert-butylcalix[6]-1,4-2,5-bis-crowns
  作者：Yuanyin Chen、Fafu Yang、Xueran Lu

  DOI：10.1016/s0040-4039(99)02332-1

  日期：2000.3

  The synthesis and complexation properties of the first example of p-tert-butylcalix[6]-1,4-2,5-bis-crowns are reported. Their complexation abilities and selectivities are different from that of analogous calix[6]crown. Compound 2b exhibits high complexation selectivity towards n-PrNH3+. (C) 2000 Elsevier Science Ltd. All rights reserved.