trans-[CuCl2(4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine)2] | 1228187-02-7

• 英文名称: trans-[CuCl2(4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine)2]
• CAS: 1228187-02-7
• 化学式: C₄₈H₄₆Cl₂CuN₁₀
• 分子量: 897.412
• InChiKey: JYTFPDMPPMFAOJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 trans-[CuCl2(4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine)2] 以 乙醇 为溶剂， 生成 [CuCl(4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine)2]2[Cu2Cl6]
  参考文献：
  名称：

  Copper(II) complexes based on a new chelating 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine ligand: Synthesis and crystal structures. Lone pair–π, C–H···π, π–π and C–H···A (A=N, Cl) non-covalent interactions

  摘要：

  A new bidentate chelating pyrazolylpyrimidine ligand bearing a strong electron-donating substituent, i.e. 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl) pyrimidine (L) (Scheme 1), has been synthesized and used to obtain the copper(II) complexes by reaction with CuCl2. The molar ratio Cu:L = 1: 2 leads to isolation of a complex having CuL2Cl2 empirical formula, while the molar ratio Cu:L = 1:1 gives a complex with CuLCl2 empirical formula. The crystal structure of L as well as the structures of both complexes were studied by single crystal X-ray diffraction. The crystal structure of CuL2Cl2 compound is formed by trans-[CuL2Cl2] mononuclear molecules. Surprisingly, in contrast to the previous compound having molecular structure, the crystal structure of CuLCl2 consists of mononuclear [CuL2Cl](+) complex cations and dinuclear [Cu2Cl6](2) anions. Thus, formula of CuLCl2 complex can be represented as [CuL2Cl](2)[Cu2Cl6]. In both complexes molecules of L adopt bidentate chelating coordination mode through N-2 atom of pyrazole and N-3 atom of pyrimidine rings forming five-membered CuN3C metallocycles. Owing to C-H center dot center dot center dot N interactions and pi-pi-stacking L molecules form 2D network. In the structure of trans-[CuL2Cl2] there exist double lone pair(N(piperidine))-pi(pyrimidine) interactions and C-H center dot center dot center dot Cl contacts resulting in the formation of 1D chains. Layered 2D structure of [CuL2Cl](2)[Cu2Cl6] results from C-H center dot center dot center dot Cl, C-H center dot center dot center dot pi and double lone pair (Cl([CuL2Cl](+) complex cation)-pi(pyrimidine) interactions. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.01.013
• 作为产物：
  描述：

  4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine 、 [CuCl(4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine)2]2[Cu2Cl6] 以 乙醇 为溶剂， 生成 trans-[CuCl2(4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine)2]
  参考文献：
  名称：

  Copper(II) complexes based on a new chelating 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine ligand: Synthesis and crystal structures. Lone pair–π, C–H···π, π–π and C–H···A (A=N, Cl) non-covalent interactions

  摘要：

  A new bidentate chelating pyrazolylpyrimidine ligand bearing a strong electron-donating substituent, i.e. 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl) pyrimidine (L) (Scheme 1), has been synthesized and used to obtain the copper(II) complexes by reaction with CuCl2. The molar ratio Cu:L = 1: 2 leads to isolation of a complex having CuL2Cl2 empirical formula, while the molar ratio Cu:L = 1:1 gives a complex with CuLCl2 empirical formula. The crystal structure of L as well as the structures of both complexes were studied by single crystal X-ray diffraction. The crystal structure of CuL2Cl2 compound is formed by trans-[CuL2Cl2] mononuclear molecules. Surprisingly, in contrast to the previous compound having molecular structure, the crystal structure of CuLCl2 consists of mononuclear [CuL2Cl](+) complex cations and dinuclear [Cu2Cl6](2) anions. Thus, formula of CuLCl2 complex can be represented as [CuL2Cl](2)[Cu2Cl6]. In both complexes molecules of L adopt bidentate chelating coordination mode through N-2 atom of pyrazole and N-3 atom of pyrimidine rings forming five-membered CuN3C metallocycles. Owing to C-H center dot center dot center dot N interactions and pi-pi-stacking L molecules form 2D network. In the structure of trans-[CuL2Cl2] there exist double lone pair(N(piperidine))-pi(pyrimidine) interactions and C-H center dot center dot center dot Cl contacts resulting in the formation of 1D chains. Layered 2D structure of [CuL2Cl](2)[Cu2Cl6] results from C-H center dot center dot center dot Cl, C-H center dot center dot center dot pi and double lone pair (Cl([CuL2Cl](+) complex cation)-pi(pyrimidine) interactions. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.01.013

文献信息

• Synthesis and structures of copper(II), copper(I,II) and copper(I) complexes with 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine. Luminescence of copper(I) complexes
  作者：Katerina A. Vinogradova、Viktor P. Krivopalov、Elena B. Nikolaenkova、Natalia V. Pervukhina、Dmitrii Yu. Naumov、Mariana I. Rakhmanova、Evgenii G. Boguslavsky、Lilia A. Sheludyakova、Mark B. Bushuev

  DOI：10.1016/j.poly.2013.04.009

  日期：2013.7

  series of Cu(II), Cu(I,II) and Cu(I) halide complexes, [CuL2Br]2[Cu2Br6], [CuL2Br2], [Cu2L2Br3]·EtOH, [Cu2L2Br3]·CHCl3, [Cu2L2Cl3]·MeCN, [Cu2L2Cl3]·CHCl3, [CuLCl], [CuLBr] and [Cu2L2I2] with 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine (L) have been synthesized. Copper(II) compounds, [CuL2Br]2[Cu2Br6] and [CuL2Br2], were obtained by the reactions of CuBr2 with L in the Cu:L = 1:1 and

  一系列的Cu（II），Cu（I，II）和Cu（I）卤化物配合物，[CuL 2 Br] 2 [Cu 2 Br 6 ]，[CuL 2 Br 2 ]，[Cu 2 L 2 Br 3 ] ·EtOH，[Cu 2 L 2 Br 3 ]·CHCl 3，[Cu 2 L 2 Cl 3 ]·MeCN，[Cu 2 L 2 Cl 3 ]·CHCl 3，[CuLCl]，[CuLBr]和[Cu 2 L 2 I 2 ]与4-（3,5-二苯基-1 H已经合成了-吡唑-1-基）-6-（哌啶-1-基）嘧啶（L）。通过CuBr 2与L在Cu：L = 1：1和1：2摩尔的条件下反应制得铜（II）化合物[CuL 2 Br] 2 [Cu 2 Br 6 ]和[CuL 2 Br 2 ]。室温下在EtOH溶液中的比率分别为。在[CuL 2 Br 2 ]的结构中，观察到N（哌啶）原子与π缺乏的嘧啶环之间存在双分子孤对相互作用。双核混合价溴化铜（I，II）化合物，[Cu