(4R,17S)-2,2,4,15,15,17-hexamethyl-1,5,14,18-tetrazapentacyclo[16.8.2.25,14.07,12.020,25]triaconta-7,9,11,20,22,24-hexaene | 1528768-19-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: (4R,17S)-2,2,4,15,15,17-hexamethyl-1,5,14,18-tetrazapentacyclo[16.8.2.25,14.07,12.020,25]triaconta-7,9,11,20,22,24-hexaene
• CAS: 1528768-19-5
• 化学式: C₃₂H₄₈N₄
• 分子量: 488.76
• InChiKey: OXVJXNJRBAZIRV-WMPKNSHKSA-N

物化性质

• 沸点：
  585.9±50.0 °C(predicted)
• 密度：
  1.08±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  36
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  13
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (4R,17S)-2,2,4,15,15,17-hexamethyl-1,5,14,18-tetrazapentacyclo[16.8.2.25,14.07,12.020,25]triaconta-7,9,11,20,22,24-hexaene 在 sodium perchlorate monohydrate 作用下， 以 甲醇 、 氯仿 、 水 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of new structurally constrained tetraaza macropolycyclic compounds containing two rigid bridges: Crystal structure and chemical properties of a copper(II) complex

  摘要：

  New topologically constrained tetraaza macropolycycles L-9, L-10, and L-11 containing two o-xylylene (-(CH2)C6H4(CH2)-) bridges have been prepared by the reaction of 1,2-bis(bromomethyl) benzene with 3,14-dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0(7.12)]docosane (L-1), 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (L-2), or 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetraazacyclotetradecane (L-3). The macropolycycle L-9 readily reacts with Cu2+ ion to form [CuL9](2+) in wet methanol. However, L-10 and L-11 do not bind the metal ion in similar conditions. The Cu-N distances [2.048(4)-2.070(4)] and the ligand field strength of [CuL9](ClO4)(2) are considerably longer and weaker, respectively, than those of other related macropolycyclic copper(II) complexes containing two N-(CH2)(2)-N or N-(CH2)(3)-N bridges. The copper(II) complex is extremely stable even in low pH and quite inert against ligand substitution with CN ion. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.09.018
• 作为产物：
  描述：

  meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane 、 1,2-二(溴甲基)苯 在 potassium hydroxide 作用下， 以 氯仿 为溶剂， 反应 100.0h， 以40%的产率得到(4R,17S)-2,2,4,15,15,17-hexamethyl-1,5,14,18-tetrazapentacyclo[16.8.2.25,14.07,12.020,25]triaconta-7,9,11,20,22,24-hexaene
  参考文献：
  名称：

  Synthesis of new structurally constrained tetraaza macropolycyclic compounds containing two rigid bridges: Crystal structure and chemical properties of a copper(II) complex

  摘要：

  New topologically constrained tetraaza macropolycycles L-9, L-10, and L-11 containing two o-xylylene (-(CH2)C6H4(CH2)-) bridges have been prepared by the reaction of 1,2-bis(bromomethyl) benzene with 3,14-dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0(7.12)]docosane (L-1), 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (L-2), or 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetraazacyclotetradecane (L-3). The macropolycycle L-9 readily reacts with Cu2+ ion to form [CuL9](2+) in wet methanol. However, L-10 and L-11 do not bind the metal ion in similar conditions. The Cu-N distances [2.048(4)-2.070(4)] and the ligand field strength of [CuL9](ClO4)(2) are considerably longer and weaker, respectively, than those of other related macropolycyclic copper(II) complexes containing two N-(CH2)(2)-N or N-(CH2)(3)-N bridges. The copper(II) complex is extremely stable even in low pH and quite inert against ligand substitution with CN ion. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.09.018