1,1'(6,9-dioxa-3,12,23,26-tetraazatetracyclo[18.8.4.0(17,25).0(20,24)]-hexacosa-1(22),14,16,18,20,23,25-heptaene-3,15-diyldicarbonyl)ferrocene | 179924-66-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1,1'(6,9-dioxa-3,12,23,26-tetraazatetracyclo[18.8.4.0(17,25).0(20,24)]-hexacosa-1(22),14,16,18,20,23,25-heptaene-3,15-diyldicarbonyl)ferrocene
• 英文别名: [12-(cyclopenta-1,3-diene-1-carbonyl)-6,9-dioxa-3,12,23,26-tetrazatetracyclo[12.8.4.017,25.020,24]hexacosa-1(23),14(26),15,17(25),18,20(24),21-heptaen-3-yl]-cyclopenta-1,3-dien-1-ylmethanone;iron(2+)
• CAS: 179924-66-4
• 化学式: C₃₂H₃₀FeN₄O₄
• 分子量: 590.462
• InChiKey: XOTSZZZCHVWUDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.55
• 重原子数：
  41
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  84.9
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1,1'(6,9-dioxa-3,12,23,26-tetraazatetracyclo[18.8.4.0(17,25).0(20,24)]-hexacosa-1(22),14,16,18,20,23,25-heptaene-3,15-diyldicarbonyl)ferrocene 、 calcium(II) trifluoromethanesulfonate 以 氘代氯仿 、 氘代乙腈 为溶剂， 生成 1,1'(6,9-dioxa-3,12,23,26-tetraazatetracyclo[18.8.4.0(17,25).0(20,24)]-hexacosa-1(22),14,16,18,20,23,25-heptaene-3,15-diyldicarbonyl)ferrocene, calcium complex
  参考文献：
  名称：

  The synthesis and complexation of a ferrocene-based redox-active cryptand containing the phenanthroline unit

  摘要：

  The synthesis and characterisation of a ferrocene-based redox-active cryptand (5) containing a phenanthroline unit is described. Complex formation with a wide range of mono-, di- and trivalent cations was studied by H-1/C-13 nmr and uv-vis spectroscopy and the effects of complexation on the redox properties of (5) were monitored by cyclic voltammetry.

  DOI：

  10.1016/s0022-328x(96)06172-4
• 作为产物：
  描述：

  1,1'-ferrocenyldicarbonyl chloride 、 6,9-Dioxa-3,12,23,26-tetraazatetracyclo<12.8.4.0^17,25.0^20,24>hexacosa-1(23),14(26),15,17,19,21,24-heptaene 在 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 以24%的产率得到1,1'(6,9-dioxa-3,12,23,26-tetraazatetracyclo[18.8.4.0(17,25).0(20,24)]-hexacosa-1(22),14,16,18,20,23,25-heptaene-3,15-diyldicarbonyl)ferrocene
  参考文献：
  名称：

  The synthesis and complexation of a ferrocene-based redox-active cryptand containing the phenanthroline unit

  摘要：

  The synthesis and characterisation of a ferrocene-based redox-active cryptand (5) containing a phenanthroline unit is described. Complex formation with a wide range of mono-, di- and trivalent cations was studied by H-1/C-13 nmr and uv-vis spectroscopy and the effects of complexation on the redox properties of (5) were monitored by cyclic voltammetry.

  DOI：

  10.1016/s0022-328x(96)06172-4