[Pr(1,4,7,10-tetrakis(2-cyanoethyl)-1,4,7,10-tetraazacyclododecane)(NO3)2](NO3)*(acetonitrile) | 494834-02-5

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: [Pr(1,4,7,10-tetrakis(2-cyanoethyl)-1,4,7,10-tetraazacyclododecane)(NO3)2](NO3)*(acetonitrile)
• 英文别名: acetonitrile;praseodymium(3+);3-[4,7,10-tris(2-cyanoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanenitrile;trinitrate
• CAS: 494834-02-5
• 化学式: C₂H₃N*C₂₀H₃₂N₁₀O₆Pr*NO₃
• 分子量: 752.503
• InChiKey: BHKHILBIPVLLHO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.68
• 重原子数：
  44
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  321
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  praseodymium(III) nitrate hexahydrate 、 乙腈 、 1,4,7,10-(2-cyanoethyl)-1,4,7,10-tetraazacyclododecane 在 triethyl orthoformate 作用下， 以 乙腈 为溶剂， 以41%的产率得到[Pr(1,4,7,10-tetrakis(2-cyanoethyl)-1,4,7,10-tetraazacyclododecane)(NO3)2](NO3)*(acetonitrile)
  参考文献：
  名称：

  Synthesis, structural characterization of tetraazamacrocyclic ligand, five-coordinated zinc(II) complex

  摘要：

  1,4,7,10-tetrakis(2-cyanoethyl-)-1,4,7,10-tetraazacyclododecane(L) and Zn(1), Y(2), Er(3), Pr(4), Gd(5) complexes with L was synthesized and characterized. All metal complexes are in the general formula: [M(L)(H2O)](NO3)(2) (M = Zn, n = 1); and [M(L)(NO3)(2)]NO3.mH(2)O.nCH(3)CN (M = Y, Er, m = 5, n = 0; M = Pr, Gd, m = 0, n = 1, 1.5). Both ionic nitrate ion and bidentate coordinated nitrate ions are existed in complex 2-5. Structures of diprotonated L and zinc complexes were determined by X-ray diffraction. L was crystallized in diprotonated nitrate salt. In zinc complex, the central metal ion was coordinated with four nitrogen atoms of macrocyclic ligand and oxygen atom of water molecule, which defined a tetragonal pyramidal polyhedron. The bond lengths of Zn-N are in the range of 2.160(5)-2.177(6) Angstrom and the bond length of Zn-O is 1.918(4) Angstrom. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01025-3