5,6-benzo-3,8,11,13-tetraoxo-2,2,9,9-tetramethyl-12,12-diethyl-1,4,7,10-tetraazacyclotridecane | 136668-04-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 5,6-benzo-3,8,11,13-tetraoxo-2,2,9,9-tetramethyl-12,12-diethyl-1,4,7,10-tetraazacyclotridecane
• 英文别名: 7,7-diethyl-4,4,10,10-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone
• CAS: 136668-04-7
• 化学式: C₂₁H₃₀N₄O₄
• 分子量: 402.494
• InChiKey: UKFKPCWYKSMEQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.17
• 重原子数：
  29.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  116.4
• 氢给体数：
  4.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  5,6-benzo-3,8,11,13-tetraoxo-2,2,9,9-tetramethyl-12,12-diethyl-1,4,7,10-tetraazacyclotridecane 在 tert-butyllithium 作用下， 以 四氢呋喃 、 二氯甲烷 、 正戊烷 、 苯 为溶剂， 生成
  参考文献：
  名称：

  Stable highly oxidizing cobalt complexes of macrocyclic ligands

  摘要：

  The first crystallographically characterized neutral square-planar complex of cobalt in an oxidation state higher than 2+, Co(eta-4-1), is reported. Structural data for this new class of compounds indicate that the macrocycle in Co(eta-4-1) is[GRAPHICS]noninnocent; however, EPR data in toluene at 5.9 K (S = 1/2; g1 = 2.558, g2 = 2.170, g3 = 2.017; A2 almost-equal-to 15 G) show that the metal center is the primary residence site of the unpaired electron. Co(eta-4-1) is a stable, yet potent, oxidant which is soluble in benzene and slightly soluble in pentane. The Co(eta-4-1)/[Co(III)(eta-4-1)]- couple is reversible and found at 0.550 V vs Fc+/Fc in CH2Cl2 (ca. 1.26 V vs NHE). Co(eta-4-1) slowly oxidized water, yielding H[Co(III)(eta-4-1)], which may also be prepared by the reaction of [Co(III)(eta-4-1)]- with HBF4. Both the redox and the acid/base chemistries of [Co(III)(eta-4-1)]- are reversible. Electrochemical and EPR data are also presented for Co(eta-4-2) and Co(eta-4-3).

  DOI：

  10.1021/ja00022a033
• 作为产物：
  描述：

  2-amino-N-[2-(2-amino-2-methyl-propionylamino)-phenyl]-2-methyl-propionamide 、 二氯化二乙基丙二酰 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以24.3%的产率得到5,6-benzo-3,8,11,13-tetraoxo-2,2,9,9-tetramethyl-12,12-diethyl-1,4,7,10-tetraazacyclotridecane
  参考文献：
  名称：

  Stable highly oxidizing cobalt complexes of macrocyclic ligands

  摘要：

  The first crystallographically characterized neutral square-planar complex of cobalt in an oxidation state higher than 2+, Co(eta-4-1), is reported. Structural data for this new class of compounds indicate that the macrocycle in Co(eta-4-1) is[GRAPHICS]noninnocent; however, EPR data in toluene at 5.9 K (S = 1/2; g1 = 2.558, g2 = 2.170, g3 = 2.017; A2 almost-equal-to 15 G) show that the metal center is the primary residence site of the unpaired electron. Co(eta-4-1) is a stable, yet potent, oxidant which is soluble in benzene and slightly soluble in pentane. The Co(eta-4-1)/[Co(III)(eta-4-1)]- couple is reversible and found at 0.550 V vs Fc+/Fc in CH2Cl2 (ca. 1.26 V vs NHE). Co(eta-4-1) slowly oxidized water, yielding H[Co(III)(eta-4-1)], which may also be prepared by the reaction of [Co(III)(eta-4-1)]- with HBF4. Both the redox and the acid/base chemistries of [Co(III)(eta-4-1)]- are reversible. Electrochemical and EPR data are also presented for Co(eta-4-2) and Co(eta-4-3).

  DOI：

  10.1021/ja00022a033

文献信息

• Workman, José M.; Powell, Richard D.; Procyk, Alexander D., Inorganic Chemistry, 1992, vol. 31, # 9, p. 1548 - 1550
  作者：Workman, José M.、Powell, Richard D.、Procyk, Alexander D.、Collins, Terrence J.、Bocian, David F.

  DOI：——

  日期：——