1,4,8,11-tetrakis(4'-cyanobenzyl)-1,4,8,11-tetraazacyclotetradecane | 402507-58-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,4,8,11-tetrakis(4'-cyanobenzyl)-1,4,8,11-tetraazacyclotetradecane
• 英文别名: 4-[[4,8,11-Tris[(4-cyanophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzonitrile
• CAS: 402507-58-8
• 化学式: C₄₂H₄₄N₈
• 分子量: 660.865
• InChiKey: MAGTULARYDSXMC-UHFFFAOYSA-N

物化性质

• 沸点：
  819.1±65.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  50
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  108
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  乙腈 、 铜 、 1,4,8,11-tetrakis(4'-cyanobenzyl)-1,4,8,11-tetraazacyclotetradecane 以 乙腈 为溶剂， 生成 (R*),(S*),(R*),(S*)-[Cu(1,4,8,11-tetrakis(4'-cyanobenzyl)-1,4,8,11-tetraazacyclotetradecane)(CH3CN)](ClO4)2
  参考文献：
  名称：

  Axial bonds in copper(II) compounds

  摘要：

  Structures and spectroscopic properties of copper(II) compounds of the two cyclam derivatives L-1 and L-2 are reported. L-1 has four 4-cyanobenzyl N-substituents and L-2 has a fused barbiturate ring at one of the two propylene bridges. The copper(II) complexes of L-1 ([Cu(L-1)(NCCH3)](2+) and [(Cu(L-1)(OH2)](2+)) have trans-I configuration and are five-coordinate with extremely short axial bonds. The reaction of [(Cu(L-2)(OH)(2)](2+) (purple, six-coordinate, trans-III configuration) with urea and NCS- leads to a blue five-coordinate, and with urea alone to a red four-coordinate species. The CuN4 chromophores of the three copper(II) compounds of L-2 are close to identical, and the color changes are analyzed to be due to the differences in axial interactions. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(01)00562-x