1,2-bis[6,6-di(pyrrol-2-yl)heptyloxy]benzene | 1312768-22-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1,2-bis[6,6-di(pyrrol-2-yl)heptyloxy]benzene
• CAS: 1312768-22-1
• 化学式: C₃₆H₄₆N₄O₂
• 分子量: 566.787
• InChiKey: JXTCLUHSTFKCDB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.89
• 重原子数：
  42.0
• 可旋转键数：
  18.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  81.62
• 氢给体数：
  4.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1,2-bis[6,6-di(pyrrol-2-yl)heptyloxy]benzene 、 丙酮 在 三氟化硼乙醚 作用下， 反应 0.17h， 以8%的产率得到1,20,25,25,34,34-Hexamethyl-7,14-dioxa-39,40,41,42-tetrazaheptacyclo[18.9.9.121,24.126,29.130,33.135,38.08,13]dotetraconta-8,10,12,21,23,26,28,30,32,35,37-undecaene
  参考文献：
  名称：

  New strapped calix[4]pyrrole based receptor for anions

  摘要：

  Calix[4]pyrrole bearing catechol-derived diether strap linked via alkyl chains has been synthesized and characterized for the first time. The strap with 1,2-diether link is providing a relatively constrained geometry on its side of the calix[4]pyrrole moiety. As a result only one isomer (cis-type) of the receptor formed during reaction. The crystal structure reveals two molecules of methanol bound to the host. This calix[4]pyrrole also exhibits enhanced binding towards halide anions compared to simple calix[4]pyrrole apart from showing binding towards dihydrogenphosphate and acetate ions. The association constants are quite similar to that found for orcinol strapped calix[4]pyrrole towards halide anions in general, but having a higher preference for chloride than bromide ion in particular. Further it shows very strong preference towards fluoride ion. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.02.004
• 作为产物：
  描述：

  7-bromo-2-heptanone 在 potassium carbonate 、 三氟乙酸 作用下， 以 丙酮 为溶剂， 反应 74.5h， 生成 1,2-bis[6,6-di(pyrrol-2-yl)heptyloxy]benzene
  参考文献：
  名称：

  New strapped calix[4]pyrrole based receptor for anions

  摘要：

  Calix[4]pyrrole bearing catechol-derived diether strap linked via alkyl chains has been synthesized and characterized for the first time. The strap with 1,2-diether link is providing a relatively constrained geometry on its side of the calix[4]pyrrole moiety. As a result only one isomer (cis-type) of the receptor formed during reaction. The crystal structure reveals two molecules of methanol bound to the host. This calix[4]pyrrole also exhibits enhanced binding towards halide anions compared to simple calix[4]pyrrole apart from showing binding towards dihydrogenphosphate and acetate ions. The association constants are quite similar to that found for orcinol strapped calix[4]pyrrole towards halide anions in general, but having a higher preference for chloride than bromide ion in particular. Further it shows very strong preference towards fluoride ion. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.02.004