2,6-diacetylpyridine bis(3-hexamethyleneiminylthiosemicarbazone) | 697736-26-8

• 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)
• 英文别名: N-[(E)-1-[6-[(E)-N-(azepane-1-carbothioylamino)-C-methylcarbonimidoyl]pyridin-2-yl]ethylideneamino]azepane-1-carbothioamide
• CAS: 697736-26-8
• 化学式: C₂₃H₃₅N₇S₂
• 分子量: 473.71
• InChiKey: UQSMXYHBKUMSSI-XUWUHCBVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.03
• 重原子数：
  32.0
• 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：
  68.15
• 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) 、 二甲基溴化锡 以 甲醇 为溶剂， 生成 [Me2Sn(2,6-diacetylpyridine bis(3-hexamethyleneiminylthiosemicarbazone)(1-))]Br*H2O
  参考文献：
  名称：

  X-ray Crystallographic and Mössbauer Spectroscopic Applications in Dependence of Partial Quadrupole Splitting, [R], on the C−Sn−C Angle in Seven-Coordinated Diorganotin(IV) Complexes

  摘要：

  The synthesis and the IR, NMR (H-1, C-13, and Sn-119), and Mossbauer spectroscopies and single-crystal X-ray diffraction studies of seven-coordinated diorganotin(IV) complexes, namely, [Ph2Sn(Hdapsc)]Cl center dot H2O center dot DMF [7; H(2)dapsc = 2,6-diacetylpyridine bis(semicarbazone)], [Me2Sn(H2,6Achexim)]Br center dot H2O [8; H(2)2,6Achexim = 2,6-diacetylpyridine bis(3-hexamethyleneiminylthiosemicarbazone)], [Me2Sn(dapmts)] [9; H(2)dapmts = 2,6-diacetylpyridine bis(4-methythiosemicarbazone)], and [(Bu2Sn)-Bu-n(dapmdtc)] [10; H(2)dapmdtc = 2,6-diacetylpyridine bis(S-methydithiocarbazate)], were done. The determination of the structures of [Ph2Sn(Hdapsc)](+), [Me2Sn(H2,6Achexim)](+) and [Me2Sn(dapmts)], [(Bu2Sn)-Bu-n(dapmdtc)] revealed the presence of monocationic and neutral complexes, respectively. The structures consist of monomeric units in which the Sn-IV ions exhibit distorted pentagonal-bipyramidal geometries, with the X, N,N,N,X-donor (X = O, S) systems of the ligands lying in the equatorial plane and the organic groups in the apical positions. The C-Sn-C angle in the seven-coordinated diorganotin( IV) complexes was estimated using a correlation between Mossbauer and X-ray data based on the point-charge model and using new values obtained in this work for [alkyl] = -1.00 mm s(-1) and [aryl] = -0.80 mm s(-1) for complexes containing O,N,N,N,O-pentadentate ligands and new values for [alkyl] = -0.87 mm s(-1) and [aryl] = -0.75 mm s(-1) for complexes containing S,N,N,N,S-pentadentate ligands.

  DOI：

  10.1021/ic0516360