bis[4-(4-pyridyl)pyrazolyl]-m-xylene | 1177256-24-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: bis[4-(4-pyridyl)pyrazolyl]-m-xylene
• 英文别名: 4-[1-[[4-[(4-Pyridin-4-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-4-yl]pyridine；4-[1-[[4-[(4-pyridin-4-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-4-yl]pyridine
• CAS: 1177256-24-4
• 化学式: C₂₄H₂₀N₆
• 分子量: 392.463
• InChiKey: PJJQLZBAIRZYCR-UHFFFAOYSA-N

物化性质

• 沸点：
  662.6±55.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4,4'-联吡啶 、 [1,3-双（二苯基膦）丙烷]三氟甲磺酸钯(II) 、 bis[4-(4-pyridyl)pyrazolyl]-m-xylene 以 二氯甲烷 为溶剂， 生成 [((1,3-bis(diphenylphosphino)propane)Pd)2(4,4'-bipyridine)(bis[4-(4-pyridyl)pyrazolyl]-p-xylene)](O3SCF3)4
  参考文献：
  名称：

  Heteroligand Molecular “Stirrups” Using Conformationally Flexible Ditopic Pyridyl−Pyrazolyl Ligands

  摘要：

  Heteroligand molecular "stirrups" form by the self-assembly of flexible ditopic ligands in combination with 4,4'-bipyridine and [(dppp)Pd)](2+). Crystallographic analysis shows that the ligands, bis[3-(4-pyridyl)pyrazolyl]-m-xylene (mXy(4py3pz)) and bis[4-(4-pyridyl)pyrazolyl]-p-xylene (pXy(4py4pz)) form complexes of the type [{(dppp)Pd}(2)(4.4'-bipy)(L)]center dot 4OTf (1 center dot 4OTf and 2 center dot 4OTf, respectively) in the solid state, with remarkably similar structures considering the differences in substitution patterns between the two ligands. The self-assembly of both 1(4+) and 2(4+) is assisted by face-to-face pi interactions on the exterior of the macrocycle between the phenyl rings of the dppp ligands and the pyridyl groups of the ditopic ligands.

  DOI：

  10.1021/ic9010967

文献信息

• Heteroligand Molecular “Stirrups” Using Conformationally Flexible Ditopic Pyridyl−Pyrazolyl Ligands
  作者：Jinzhen Lu、David R. Turner、Lindsay P. Harding、Stuart R. Batten

  DOI：10.1021/ic9010967

  日期：2009.8.17

  Heteroligand molecular "stirrups" form by the self-assembly of flexible ditopic ligands in combination with 4,4'-bipyridine and [(dppp)Pd)](2+). Crystallographic analysis shows that the ligands, bis[3-(4-pyridyl)pyrazolyl]-m-xylene (mXy(4py3pz)) and bis[4-(4-pyridyl)pyrazolyl]-p-xylene (pXy(4py4pz)) form complexes of the type [(dppp)Pd}(2)(4.4'-bipy)(L)]center dot 4OTf (1 center dot 4OTf and 2 center dot 4OTf, respectively) in the solid state, with remarkably similar structures considering the differences in substitution patterns between the two ligands. The self-assembly of both 1(4+) and 2(4+) is assisted by face-to-face pi interactions on the exterior of the macrocycle between the phenyl rings of the dppp ligands and the pyridyl groups of the ditopic ligands.