1,3,5-tris[bis(1-pyrazolyl)methyl]benzene | 876127-53-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1,3,5-tris[bis(1-pyrazolyl)methyl]benzene
• 英文别名: 1-[[3,5-Bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole
• CAS: 876127-53-6
• 化学式: C₂₇H₂₄N₁₂
• 分子量: 516.568
• InChiKey: FFLKSZMLBNNMFN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  五羰基溴铼(I) 、 1,3,5-tris[bis(1-pyrazolyl)methyl]benzene 以 丙酮 为溶剂， 以26%的产率得到[(1,3,5-tris[bis(1-pyrazolyl)methyl]benzene)(Re(CO)3Br)3]
  参考文献：
  名称：

  Controlling the Addition of Metal Centers to a Bis(pyrazolyl)methane Starburst Ligand:  Direct Routes to Mono-, Bi-, and Trimetallic Rhenium(I) Complexes

  摘要：

  The bis(pyrazolyl) methane starburst ligand 1,3,5-tris[bis(1-pyrazolyl)methyl]benzene (1,3,5-[CH(pz)(2)](3)C6H3) was prepared by the cobalt-catalyzed condensation reaction between 1,3,5-triformylbenzene and thionyldipyrazole. The addition of Re(CO)(5)Br to an excess of 1,3,5-[CH(pz)(2)](3)C6H3 resulted in the selective formation of the monometallic complex {1,3,5-[CH(pz)(2)]C6H3}Re(CO)(3)Br (1). When 2 equiv of Re(CO)(5)Br was reacted with 1 equiv of 1,3,5-[CH(pz)(2)](3)C6H3, the bimetallic complex {mu-1,3,5-[CH(pz)(2)](3)C6H3][Re(CO)(3)Br](2) (2) was produced as the major product. The trimetallic complex {mu-1,3,5-CH(pz)(2)]C6H3}[Re(CO)(3)Br](3) (3) was prepared by the reaction of an excess of Re(CO)(5)Br with 1,3,5[CH(pz)(2)](3)C6H3. Recrystallization of the complexes from acetone or acetonitrile resulted in the isolation of the crystalline compounds 1, 1 center dot (CH3)(2)CO, 2 center dot (CH3)(2)CO, 3(.)7CH(3)CN, 3(.)3(CH3)2CO, and 3(.)4.5(CH3()2)CO. The supramolecular structures of all the complexes are influenced by the 3-fold symmetric, fixed geometry of 1,3,5-[CH(pz)(2)](3) and each structure contains intricate networks of molecules, in some cases including alternating layers of complex and solvent molecules, organized through pi center dot center dot center dot pi, CH center dot center dot center dot pi, and other hydrogen-bonding interactions.

  DOI：

  10.1021/om0508684

文献信息

• Silver(I) Complexes of Fixed, Polytopic Bis(pyrazolyl)methane Ligands:  Influence of Ligand Geometry on the Formation of Discrete Metallacycles and Coordination Polymers
  作者：Daniel L. Reger、Russell P. Watson、Mark D. Smith

  DOI：10.1021/ic0613053

  日期：2006.12.1

  remains unbound: [Ag2(mu-L3)2](BF4)2 (5). Treatment of L3 with an excess of AgBF4 affords a polymer of metallacycles, [Ag3(mu-L3)2](BF4)3}infinity (6), with one of the bis(pyrazolyl)methane units on each ligand bound to a silver cation bridging two metallacycles. The supramolecular structures of the silver(I) complexes 1-6 are organized by noncovalent interactions, including weak hydrogen bonding,

  芳烃连接的双（吡唑基）甲烷配体间-双[双（1-吡唑基）甲基]苯，（m- [CH（pz）2] 2C6H4，Lm），对-双[bis（1-吡唑基） ）甲基]苯，（p- [CH（pz）2] 2C6H4，Lp）和1,3,5-tris [双（1-吡唑基）甲基]苯（1,3,5- [CH（pz） 2] 3C6H3，L3与AgX盐（pz = 1-吡唑基； X = BF4-或PF6-）产生两种类型的分子基序，具体取决于围绕中央芳烃环的连接位点的排列方式。间亚苯基连接的Lm与Ag 和AgPF6的反应产生了由离散的金属环指示组成的络合物：[Ag2（mu-Lm）2]（ ）2（1）和[Ag2（mu-Lm）2]（PF6） ）2（2）。当用Ag 和AgPF6处理对亚苯基连接的Lp时，会得到无环的阳离子配位聚合物：[Ag（mu-Lp）] }无穷大（3）和[Ag（mu-Lp）] PF6}无限（4）。配体L3的反应
• Metallacycles of Iron, Zinc, and Cadmium Assembled by Polytopic Bis(pyrazolyl)methane Ligands and Fluoride Abstraction from BF₄^-
  作者：Daniel L. Reger、Russell P. Watson、James R. Gardinier、Mark D. Smith、Perry J. Pellechia

  DOI：10.1021/ic0613154

  日期：2006.12.1

  [Fe2(mu-F)(mu-Lm)2](BF4)3 (1) and [Zn2(mu-F)(mu-Lm)2](BF4)3 (2), in which a single fluoride ligand and two Lm molecules bridge the two metal centers. The reaction of [Cd2(thf)5](BF4)4 with Lm results in the complex [Cd2(mu-F)2(mu-Lm)2](BF4)2 (3), which contains dimeric cations in which two fluoride and two Lm ligands bridge the cadmium centers. Equimolar amounts of the tritopic ligand L3 and Zn(BF4)2.5H2O

  芳烃连接的双（吡唑基）甲烷配体间-双[双（1-吡唑基）甲基]苯（间-[CH（pz）2] 2C6H4，Lm）与1,3,5-tris [bis（ 1-吡唑基）甲基]苯（1,3,5- [CH（pz）2] 3C6H3，L3）与二价铁，锌和镉的BF4-盐会导致 -析出氟化物并形成桥接的氟化物金属环配合物。用Lm处理Fe（ ）2.6H2O和Zn（ ）2.5H2O会生成[Fe2（mu-F）（mu-Lm）2]（ ）3（1）和[Zn2（mu-F） （μ-Lm）2]（BF 4）3（2），其中单个氟化物配体和两个Lm分子桥接两个金属中心。[Cd2（thf）5]（ ）4与Lm的反应生成复合物[Cd2（mu-F）2（mu-Lm）2]（ ）2（3），其中包含二聚阳离子，其中两个氟化物和两个Lm配体桥接镉中心。三摩尔配体L3和Zn（ ）2的等摩尔量。5H2O反应生成相关的单氟化桥连络合物[Z