3-acetyl-1,5-bis(2-((pyridin-2-ylmethyl)thio)phenyl)formazan | 1610767-92-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-acetyl-1,5-bis(2-((pyridin-2-ylmethyl)thio)phenyl)formazan
• CAS: 1610767-92-4
• 化学式: C₂₇H₂₄N₆OS₂
• 分子量: 512.659
• InChiKey: XUDMQKVMJFKTSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.16
• 重原子数：
  36.0
• 可旋转键数：
  10.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  91.96
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  copper(II) perchlorate hexahydrate 、 3-acetyl-1,5-bis(2-((pyridin-2-ylmethyl)thio)phenyl)formazan 以 甲醇 为溶剂， 反应 4.0h， 以68%的产率得到
  参考文献：
  名称：

  Octahedral Ni(II) and Cu(II) complexes with a new hexadentate (NSN)2 donor ligand: Synthesis, characterization, X-ray structure and DFT calculations

  摘要：

  Coupling of arylthioether diazonium salts with acetylacetone in NaOH medium produced the hexadentate ligand HL. This ligand can undergo keto-enol tautomerism in solution. It acts as a monoanionic hexadentate (N,S,N,N,S,N) chelator and forms 1:1 isostructural complexes, [Ni(L)](ClO4) (1) and [Cu(L)](ClO4) (2), with Ni(II) and Cu(II) respectively. The complexes have been characterized by spectral analysis. The pseudo octahedral geometries of the complexes are confirmed by single crystal X-ray diffraction studies. The X-ray and spectral characterizations confirmed the existence of the keto form of the ligand in the complexes. The electronic structures and spectral properties of the ligand and the complexes have been explained by DFF and TDDFT calculations. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.03.052
• 作为产物：
  描述：

  苯胺,2-[(2-吡啶基甲基)硫代]- 、 乙酰丙酮 在 盐酸 、 sodium nitrite 、 sodium hydroxide 作用下， 以 水 为溶剂， 以75%的产率得到3-acetyl-1,5-bis(2-((pyridin-2-ylmethyl)thio)phenyl)formazan
  参考文献：
  名称：

  Octahedral Ni(II) and Cu(II) complexes with a new hexadentate (NSN)2 donor ligand: Synthesis, characterization, X-ray structure and DFT calculations

  摘要：

  Coupling of arylthioether diazonium salts with acetylacetone in NaOH medium produced the hexadentate ligand HL. This ligand can undergo keto-enol tautomerism in solution. It acts as a monoanionic hexadentate (N,S,N,N,S,N) chelator and forms 1:1 isostructural complexes, [Ni(L)](ClO4) (1) and [Cu(L)](ClO4) (2), with Ni(II) and Cu(II) respectively. The complexes have been characterized by spectral analysis. The pseudo octahedral geometries of the complexes are confirmed by single crystal X-ray diffraction studies. The X-ray and spectral characterizations confirmed the existence of the keto form of the ligand in the complexes. The electronic structures and spectral properties of the ligand and the complexes have been explained by DFF and TDDFT calculations. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.03.052

文献信息

• Synthesis of a zinc(II) complex with hexadentate N 4 S 2 donor thioether ligand: X-ray structure, DNA binding study and DFT computation
  作者：Apurba Sau Mondal、Mahendra Sekhar Jana、Chandan Kumar Manna、Rahul Naskar、Tapan Kumar Mondal

  DOI：10.1016/j.molstruc.2018.03.038

  日期：2018.7

  Abstract A new zinc(II) complex, [Zn(L)](ClO4) with hexadentate N4S2 donor azo-thioether ligand (HL) was synthesized and characterized by several spectroscopic techniques. The structure was confirmed by single crystal X-ray analysis. The interaction of the complex with CT DNA was investigated by UV–vis method and binding constant is found to be 6.6 × 104 M−1. Competitive binding titration with ethidium

  摘要 合成了一种具有六齿 N4S2 供体偶氮硫醚配体 (HL) 的新型锌 (II) 配合物 [Zn(L)](ClO4)，并通过多种光谱技术对其进行了表征。通过单晶X射线分析证实了结构。复合物与 CT DNA 的相互作用通过 UV-vis 方法进行研究，发现结合常数为 6.6 × 104 M-1。通过荧光滴定法与溴化乙锭 (EB) 的竞争结合滴定表明，该复合物有效地从 EB-DNA 系统和 Stern-Volmer 动态猝灭常数中置换了 EB，发现 Ksv 为 2.6 × 104 M-1。进行了 DFT 和 TDDFT 计算以解释复合物的电子结构和电子光谱。