4'-[4-(pyrimidin-5-yl)phenyl]-4,4':6',2"-terpyridine | 1584164-92-0

• 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: 4'-[4-(pyrimidin-5-yl)phenyl]-4,4':6',2"-terpyridine
• CAS: 1584164-92-0
• 化学式: C₂₅H₁₇N₅
• 分子量: 387.443
• InChiKey: DZHZKNCAYJZGTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.33
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  64.45
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  乙酰丙酮锌 、 4'-[4-(pyrimidin-5-yl)phenyl]-4,4':6',2"-terpyridine 以 甲醇 为溶剂， 反应 15.0h， 生成 Zn(acetylacetonato)₂(4'-[4-(pyrimidin-5-yl)phenyl]-4,4':6',"-terpyridine)₂ 、 Zn(acetylacetonato)₂(μ-4'-[4-(pyrimidin-5-yl)phenyl]-4,4':6',"-terpyridine)
  参考文献：
  名称：

  A novel hybrid terpyridine–pyrimidine ligand and the supramolecular structures of two of its complexes with Zn(II) and acetylacetonato: The underlying role of non-covalent π⋯π contacts and C–H⋯X(O, N, π) hydrogen bonds

  摘要：

  The novel 4'-[4-(pyrimidin-5-yl)phenyl]-4,4':6',2"-terpyridine (L-1) ligand reacts with Zn(acac)2 (acac = acetylacetonato) to give the monomeric complex [Zn(acac)2(L1)2] (1) and the coordination polymer [Zn(acac)2(p.-L-1)], (2). The structure of 1 consists of a Zn(II) cation sitting on an inversion centre, surrounded by a slightly elongated octahedral environment, defined by two trans N(4-pyridyl) atoms from a pair of mondentate Ll ligands, and four 0 atoms from two chelating acac anions. The polymeric structure of 2 presents a similar though non-symmetric Zn(acac)2 unit, since the two coordinated N atoms come from two different donor moieties of Li: the 4-pyridyl and the pyrimidinyl. Both compounds present weak C-H center dot center dot center dot N contacts generating 2D aromatic structures, complemented by it " " " it contacts plane-stacking giving raise to 3D structures and further stabilized by C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.01.053
• 作为产物：
  描述：

  4-乙酰吡啶 、 4-(5-嘧啶基)苯甲醛 在 potassium hydroxide 、 氨 作用下， 以 乙醇 、 水 为溶剂， 反应 6.0h， 以43%的产率得到4'-[4-(pyrimidin-5-yl)phenyl]-4,4':6',2"-terpyridine
  参考文献：
  名称：

  A novel hybrid terpyridine–pyrimidine ligand and the supramolecular structures of two of its complexes with Zn(II) and acetylacetonato: The underlying role of non-covalent π⋯π contacts and C–H⋯X(O, N, π) hydrogen bonds

  摘要：

  The novel 4'-[4-(pyrimidin-5-yl)phenyl]-4,4':6',2"-terpyridine (L-1) ligand reacts with Zn(acac)2 (acac = acetylacetonato) to give the monomeric complex [Zn(acac)2(L1)2] (1) and the coordination polymer [Zn(acac)2(p.-L-1)], (2). The structure of 1 consists of a Zn(II) cation sitting on an inversion centre, surrounded by a slightly elongated octahedral environment, defined by two trans N(4-pyridyl) atoms from a pair of mondentate Ll ligands, and four 0 atoms from two chelating acac anions. The polymeric structure of 2 presents a similar though non-symmetric Zn(acac)2 unit, since the two coordinated N atoms come from two different donor moieties of Li: the 4-pyridyl and the pyrimidinyl. Both compounds present weak C-H center dot center dot center dot N contacts generating 2D aromatic structures, complemented by it " " " it contacts plane-stacking giving raise to 3D structures and further stabilized by C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.01.053