15,16-Dimethoxy-5,9-dimethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,11-dione | 1335200-19-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 15,16-Dimethoxy-5,9-dimethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,11-dione
• 英文别名: 15,16-dimethoxy-5,9-dimethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,11-dione
• CAS: 1335200-19-5
• 化学式: C₁₇H₂₆N₄O₄
• 分子量: 350.418
• InChiKey: MJKCJSJHCNKNDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  83.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  15,16-Dimethoxy-5,9-dimethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,11-dione 在 NaOH 、 tetra-n-butylammonium perchlorate 作用下， 以 甲醇 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Studies on the structure and properties of nickel complexes in a set of amide-based 13-membered macrocyclic ligands

  摘要：

  This work reports a systematic investigation to understand the structural, spectroscopic and redox properties of Ni(II) ion in a set of 13-membered amide-based macrocyclic ligands. Four macrocyclic ligands containing e(-)-donating/withdrawing substituents and their Ni(II) complexes have been synthesized and characterized. Structural analysis shows that the macrocyclic ligands create a square-planar environment and nicely accommodate the Ni(II) ion. Electrochemical results suggest that the complexes are capable of undergoing metal-centered oxidation. The electron-donating substituents on ligand lowers the redox potentials and better stabilizes the +3 oxidation state of metal. The electrochemically generated Ni-III species are shown to have rich spectroscopic features. For majority of complexes, the oxidized species are concluded to be NiIII by their anisotropic EPR spectra typical for Ni-III ion in square-planar geometry. The absorption and EPR spectra for nickel complex bearing an -OMe group on the ligand; however, suggest a Ni(II) complex with a ligand-based radical. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.06.011
• 作为产物：
  描述：

  N,N'-二甲基-1,3-丙二胺 、 N,N'-bis(chloroacetyl)-4,5-dimethoxy-o-phenylenediamine 在 sodium carbonate 、 lithium bromide 作用下， 以 乙腈 为溶剂， 反应 49.0h， 以30%的产率得到15,16-Dimethoxy-5,9-dimethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,11-dione
  参考文献：
  名称：

  Studies on the structure and properties of nickel complexes in a set of amide-based 13-membered macrocyclic ligands

  摘要：

  This work reports a systematic investigation to understand the structural, spectroscopic and redox properties of Ni(II) ion in a set of 13-membered amide-based macrocyclic ligands. Four macrocyclic ligands containing e(-)-donating/withdrawing substituents and their Ni(II) complexes have been synthesized and characterized. Structural analysis shows that the macrocyclic ligands create a square-planar environment and nicely accommodate the Ni(II) ion. Electrochemical results suggest that the complexes are capable of undergoing metal-centered oxidation. The electron-donating substituents on ligand lowers the redox potentials and better stabilizes the +3 oxidation state of metal. The electrochemically generated Ni-III species are shown to have rich spectroscopic features. For majority of complexes, the oxidized species are concluded to be NiIII by their anisotropic EPR spectra typical for Ni-III ion in square-planar geometry. The absorption and EPR spectra for nickel complex bearing an -OMe group on the ligand; however, suggest a Ni(II) complex with a ligand-based radical. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.06.011

文献信息

• Pd(<scp>ii</scp>) complexes with amide-based macrocycles: syntheses, properties and applications in cross-coupling reactions
  作者：Sushil Kumar、Rajeev Ranjan Jha、Sunil Yadav、Rajeev Gupta

  DOI：10.1039/c4nj01300j

  日期：——

  Square-planar Pd²⁺ complexes of macrocyclic ligands carrying electronic substituents are synthesized and characterized. These well-characterized complexes have been used in the Suzuki and Heck cross-coupling reactions.

  使用带有电子取代基的大环配体的方平面Pd²⁺配合物已经被合成和表征。这些经过良好表征的配合物已经在Suzuki和Heck交叉偶联反应中被使用。
• Kumar, Sushil; Gupta, Rajeev, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 2011, vol. 50, # 9-10, p. 1369 - 1379
  作者：Kumar, Sushil、Gupta, Rajeev

  DOI：——

  日期：——
• Studies on the structure and properties of nickel complexes in a set of amide-based 13-membered macrocyclic ligands
  作者：Savita K. Sharma、Rajeev Gupta

  DOI：10.1016/j.ica.2011.06.011

  日期：2011.10

  This work reports a systematic investigation to understand the structural, spectroscopic and redox properties of Ni(II) ion in a set of 13-membered amide-based macrocyclic ligands. Four macrocyclic ligands containing e(-)-donating/withdrawing substituents and their Ni(II) complexes have been synthesized and characterized. Structural analysis shows that the macrocyclic ligands create a square-planar environment and nicely accommodate the Ni(II) ion. Electrochemical results suggest that the complexes are capable of undergoing metal-centered oxidation. The electron-donating substituents on ligand lowers the redox potentials and better stabilizes the +3 oxidation state of metal. The electrochemically generated Ni-III species are shown to have rich spectroscopic features. For majority of complexes, the oxidized species are concluded to be NiIII by their anisotropic EPR spectra typical for Ni-III ion in square-planar geometry. The absorption and EPR spectra for nickel complex bearing an -OMe group on the ligand; however, suggest a Ni(II) complex with a ligand-based radical. (C) 2011 Elsevier B.V. All rights reserved.