2,6-diacetylpyridine bis(3-hexamethyleneiminylthiosemicarbazone) monohydrate | 282532-17-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: 2,6-diacetylpyridine bis(3-hexamethyleneiminylthiosemicarbazone) monohydrate
• CAS: 282532-17-6
• 化学式: C₂₃H₃₅N₇S₂*H₂O
• 分子量: 491.725
• InChiKey: DNGMOZNSLIGHRI-VQOLVDGZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.21
• 重原子数：
  33.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  99.65
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2,6-diacetylpyridine bis(3-hexamethyleneiminylthiosemicarbazone) monohydrate 、 二丁基二氯化锡 以 乙醇 为溶剂， 以74%的产率得到
  参考文献：
  名称：

  Structural and spectral studies of a heterocyclic N(4)-substituted bis(thiosemicarbazone), H22,6Achexim·H2O, its heptacoordinated tin(IV) complex [Bu2Sn(2,6Achexim)], and its binuclear zinc(II) complex [Zn(2,6Achexim)]2

  摘要：

  The multidentate ligand, 2,6-diacetylpyridine bis(3-hexamethyleneiminylthiosemicarbazone) monohydrate, H(2)2,6Achexim . H2O, crystallizes with one thiosemicarbazone moiety in an intramolecular hydrogen bonded, bifurcated E' form. The other thiosemicarbazone moiety is E and is not involved in intramolecular hydrogen bonding, but is involved in hydrogen bonding with the hydrate water molecule. The dianion (loss of N3a and N3b hydrogens) of H(2)2,6Achexim acts as a pentadentate ligand, 2,6Achexim, in a planar conformation to a central tin(IV) ion, and as a bridging tetradentate ligand with the two thiosemicarbazone moieties of 2,6Achexim coordinating to different zinc atoms. The tin(IV) is heptacoordinate in a distorted pentagonal dipyramidal configuration, with the five SNNNS donor atoms of 2,6Achexim in the pentagonal plane and the two n-butyl groups in the axial positions. The binuclear zinc complex has two equivalent tetrahedral zinc centers, with the pyridyl nitrogens of the two ligands not coordinated. (C) 2000 Elsevier Science Ltd All rights reserved.

  DOI：

  10.1016/s0277-5387(00)00326-0