7,15,23,31,39,47-hexa-tert-butyl-49,50,51,52,53,54-hexamethoxy-2,3,10,11,18,19,26,27,34,35,42,43-dodecahomo-3,11,19,27,35,43-hexaselenacalix[6]arene | 1169834-71-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 7,15,23,31,39,47-hexa-tert-butyl-49,50,51,52,53,54-hexamethoxy-2,3,10,11,18,19,26,27,34,35,42,43-dodecahomo-3,11,19,27,35,43-hexaselenacalix[6]arene
• 英文别名: 7,15,23,31,39,47-Hexatert-butyl-49,50,51,52,53,54-hexamethoxy-3,11,19,27,35,43-hexaselenaheptacyclo[43.3.1.15,9.113,17.121,25.129,33.137,41]tetrapentaconta-1(48),5,7,9(54),13,15,17(53),21,23,25(52),29(51),30,32,37(50),38,40,45(49),46-octadecaene；7,15,23,31,39,47-hexatert-butyl-49,50,51,52,53,54-hexamethoxy-3,11,19,27,35,43-hexaselenaheptacyclo[43.3.1.15,9.113,17.121,25.129,33.137,41]tetrapentaconta-1(48),5,7,9(54),13,15,17(53),21,23,25(52),29(51),30,32,37(50),38,40,45(49),46-octadecaene
• CAS: 1169834-71-2
• 化学式: C₇₈H₁₀₈O₆Se₆
• 分子量: 1615.47
• InChiKey: GLCABOIFEXYTIK-UHFFFAOYSA-N

物化性质

• 熔点：
  215-217 °C
• 沸点：
  1205.3±65.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  16.26
• 重原子数：
  90
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  55.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-tert-butyl-2-methoxy-1,3-bis(selenocyanatomethyl)benzene 、 1,3-双(溴甲基)-5-叔丁基-2-甲氧基苯 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 4.0h， 以67%的产率得到7,15,23,31-tetra-tert-butyl-33,34,35,36-tetramethoxy-2,3,10,11,18,19,26,27-octahomo-3,11,19,27-tetraselenacalix[4]arene
  参考文献：
  名称：

  Homoselenacalix[n]arenes

  摘要：

  A novel family of homoselenacalix[n]arenes (n = 3-8), with bridging CH2SeCH2 groups connecting the aryl subunits, has been synthesized via two different approaches employing nucleophilic Se species. The macrocycles are adequately characterized, including single-crystal X-ray structures for the homoselenacalix[4]- and homoselenacalix[6]arene homologues. The combined features of a calixarene-like macrocyclic scaffold and the presence of multiple selenium atoms create appealing (biomimetic) supramolecular opportunities.

  DOI：

  10.1021/ol901044m

文献信息

• Homoselenacalix[<i>n</i>]arenes
  作者：Joice Thomas、Wouter Maes、Koen Robeyns、Margriet Ovaere、Luc Van Meervelt、Mario Smet、Wim Dehaen

  DOI：10.1021/ol901044m

  日期：2009.7.16

  A novel family of homoselenacalix[n]arenes (n = 3-8), with bridging CH2SeCH2 groups connecting the aryl subunits, has been synthesized via two different approaches employing nucleophilic Se species. The macrocycles are adequately characterized, including single-crystal X-ray structures for the homoselenacalix[4]- and homoselenacalix[6]arene homologues. The combined features of a calixarene-like macrocyclic scaffold and the presence of multiple selenium atoms create appealing (biomimetic) supramolecular opportunities.