trans-bis(3-hydroxy-2-phenyl-4H-1-benzopyran-4-onato)bis(pyridine)nickel(II) | 168564-39-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 2-芳基苯并呋喃类黄酮
• 英文名称: trans-bis(3-hydroxy-2-phenyl-4H-1-benzopyran-4-onato)bis(pyridine)nickel(II)
• 英文别名: Nickel(2+);4-oxo-2-phenylchromen-3-olate;pyridine
• CAS: 168564-39-4
• 化学式: C₄₀H₂₈N₂NiO₆
• 分子量: 691.362
• InChiKey: JNKXUQLOFMHXDA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  7.23
• 重原子数：
  49
• 可旋转键数：
  2
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  125
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  吡啶 、 (H2O)2(3-hydroxyflavonato)2(nickel) 生成 trans-bis(3-hydroxy-2-phenyl-4H-1-benzopyran-4-onato)bis(pyridine)nickel(II)
  参考文献：
  名称：

  trans-Bis(3-hydroxy-2-phenyl-4H-1-benzopyran-4-onato)bis(pyridine)nickel(II)

  摘要：

  3-Hydroxyflavone and bipyridyl ligands coordinate to the Ni-II centre in an octahedral arrangement, giving the title complex, [Ni(C15H9O3)(2)(C5H5N)(2)]. Since the Ni atom lies on a centre of symmetry, all the trans O-Ni-O and N-Ni-N bond angles are 180 degrees; those of O-Ni-N are close to 90 degrees. The Ni-O(carbonyl), Ni-O(hydroxy) and Ni-N distances are 2.067(2), 2.023(2) and 2.180(2) Angstrom, respectively. All the C-C bond distances are normal with values between 1.366 (3) and 1.406(4) Angstrom, except those which are close to the coordinated C-O bonds: C(1)-C(2), C(2)-C(3) and C(9)-C(10) are 1.457(4), 1.445(3) and 1.462(4) Angstrom, respectively. All rings are almost planar, except those involving coordinated O atoms. The dihedral angles between the flavonato planes and the pyridyl ligands are quite large with values of ca 84 degrees. The angles between the planes in the hydroxyflavone ligand are less than 10 degrees.

  DOI：

  10.1107/s0108270195000825