1,6-bis-(3,5-dimethyl-1-pyrazolyl)-2,5-dithianonane | 132396-95-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,6-bis-(3,5-dimethyl-1-pyrazolyl)-2,5-dithianonane
• 英文别名: 1,9-bis(3,5-dimethyl-1-pyrazolyl)-3,7-dithianonane；bddn；1-[2-[3-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propylsulfanyl]ethyl]-3,5-dimethylpyrazole
• CAS: 132396-95-3
• 化学式: C₁₇H₂₈N₄S₂
• 分子量: 352.568
• InChiKey: YTPNGIVNECNVGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  23
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  86.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,6-bis-(3,5-dimethyl-1-pyrazolyl)-2,5-dithianonane 以 甲醇 、 水 、 乙腈 为溶剂， 生成 [Pt(bddn)](BPh4)2
  参考文献：
  名称：

  Synthesis of new platinum(II) complexes containing hybrid thioether–pyrazole ligands: Structural analysis by 1H and 13C{1H} NMR spectroscopy and X-ray crystal structures

  摘要：

  Treatment of the ligands 1,8-bis(3,5-dimethyl-1-pyrazolyl)-3,6-dithiaoctane (bddo), 1,9-bis(3,5-dimethyl-1-pyrazolyl)-3,7-dithianonane (bddn), and 1,6-bis(3,5-dimethyl-1-pyrazolyl)-2,5-dithiahexane (bddh) with several platinum starting materials as K2PtCl4, PtCl2, [PtCl2(CH3CN)(2)] and [PtCl2(PhCN)(2)] was developed under different conditions. The reactions did not yield pure products. The ratio of the NSSN, NS, SS, NN, and 2NS isomers has been calculated through NMR experiments. Treatment of the mixtures of complexes with NaBPh4 affords [Pt(NSSN)](BPh4)(2) (NSSN = bddo, bddn). These Pt(II) complexes have been characterised by elemental analyses, conductivity measurements, IR and H-1 and C-13 NMR spectroscopy. The X-ray structures of the complexes Pt(NSSN)]BPh4)(2) (NSSN = bddo, bddn) have also been determined. In these complexes, the metal atom is tetracoordinated by the two azine nitrogen atoms of the pyrazole rings and two thioether sulfur atoms. When the [Pt(NSSN)](BPh4)(2) (NSSN = bddo, bddn) complexes were heated under reflux in a solution of Et4NBr in CH2Cl2/CH3OH (1:1), a mixture of isomers was obtained. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2006.10.035

文献信息

• Coordination behavior of the ligand 1,9-bis(3,5-dimethyl-1-pyrazolyl)-3,7-dithianonane (bddn) towards first-row transition metals. X-ray structure of [Cu(bddn)(H2O)](BF4)2
  作者：W.G. Haanstra、W.A.J.W. van der Donk、W.L. Driessen、J. Reedijk、M.G.B. Drew、J.S. Wood

  DOI：10.1016/s0020-1693(00)84860-4

  日期：1990.10

  The synthesis and characterization of the ligand 1,9-bis(3,5-dimethyl-1-pyrazolyl)-3,7-dithianonane (bddn) and its coordination compounds, viz. [M(L)(X) 2 ] where M is Co 2+ , Zn 2+ ; X is Cl − , Br − , NCS − , and [Cu(L)(H 2 O)](BF 4 ) 2 are described. The X-ray structure of [Cu(bddn)(H 2 O)](BF 4 ) 2 has been determined. The compound crystallizes from ethanol in the monoclinic space group P 2 1 /

  摘要配体1,9-双（3,5-二甲基-1-吡唑基）-3,7-二噻烷酮（bddn）及其配位化合物的合成与表征。[M（L）（X）2]，其中M为Co 2+，Zn 2+；X为Cl-，Br-，NCS-和[Cu（L）（H 2 O）]（BF 4）2。已经确定了[Cu（bddn）（H 2 O）]（BF 4）2的X射线结构。该化合物从单斜空间群P 2 1 / c中的乙醇中结晶，其晶胞参数为a = 18.508（5），b = 9.253（3），c = 15.743（5）A，β= 107.91（3）°， V ＝ 2565.5A 3，对于Z ＝ 4，D calc ＝ 1.57g / cm 3。对于I>σ（I）的1841次唯一反射，将结构细化为R = 0.099和R w = 0.116。铜（II）离子在三角双锥体环境中由两个吡唑氮供体，两个硫醚供体和一个水分子配位，并且两个吡唑处于不同的顺式位置。轴向位置的供体原子为
• Synthesis of New PdII Complexes Containing Thioether−Pyrazole Hemilabile Ligands − Structural Analysis by 1H and 13C NMR Spectroscopy and Crystal Structures of [PdCl2(bddo)] and [Pd(bddo)](BF4)2 [bddo = 1,8-Bis(3,5-dimethyl-1-pyrazolyl)-3,6-dithiaoctane]
  作者：Jordi García-Antón、Josefina Pons、Xavier Solans、Mercè Font-Bardia、Josep Ros

  DOI：10.1002/1099-0682(200212)2002:12<3319::aid-ejic3319>3.0.co;2-l

  日期：2002.12