1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene | 709655-52-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene
• 英文别名: bddf；1-[2-[[2-[2-(3,5-Dimethylpyrazol-1-yl)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-3,5-dimethylpyrazole；1-[2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-3,5-dimethylpyrazole
• CAS: 709655-52-7
• 化学式: C₂₂H₃₀N₄S₂
• 分子量: 414.639
• InChiKey: GCCAIKWMLKKNMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  28
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 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：

  1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene 以 甲醇 、 二氯甲烷 为溶剂， 生成 [Pd(1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene)](BF4)2*H2O
  参考文献：
  名称：

  Preparation, NMR studies and crystal structure of mononuclear and dinuclear Pd(II) and Pt(II) complexes that contain 1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene

  摘要：

  The reaction between 1,2-bis[3-(3,5-dimethyl- I -pyrazolyl)-2-thiapropyl]benzene (bddf) and [MC12(CH3CN)2] (M = Pd(ll), Pt(ll)) in a 1: 1 M/L ratio in CH2Cl2 or acetonitrile solution, respectively, gave the complexes trans-MCI2(bddf)] (M = Pd(II) (1), Pt(il) (4)), and in a 2:1 M/L ratio led to [M2Cl4(bddf] (M = Pd(II) (2), Pt(II) (5)). Treatment of I and 4 with AgBF4 and NaBPh4, respectively, gave the compounds [Pd(bddf](BF4)2 (3) and [Pt(bddf(BPh4)2 (6). When complexes 3 and 6 were heated under reflux in a solution of Et4NBr in CH,CH2Cl2/CH3OH (1: 1) for 24 h, analogous complexes to I and 4 with bromides instead of chlorides bonded to the metallic centre were obtained. These complexes were characterised by elemental analyses, conductivity measurements, infrared, H-1, H-1{ 115pt I, C-13 H-1), Pt-195(H-1) NMR HSQC and NOESY spectroscopies. The X-ray crystal structure of the complex [Pd(bddf](BF4)2 H2O has been determined. The metal atom is tetracoordinated by the two azine nitrogen atoms of the pyrazole rings and two thioether groups. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.01.051
• 作为产物：
  描述：

  1,2-二(溴甲基)苯 、 1-(2-巯基乙基)-3,5-二甲基吡唑 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 5.0h， 以77%的产率得到1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene
  参考文献：
  名称：

  N 2 S（1,5-双（3,5-二甲基-1-吡唑基）-3-硫杂戊烷）或N 2 S 2（1,8-双（3,5-二甲基-1-吡唑基） -3,6-二硫辛烷或1,2-双[3-（3,5-二甲基-1-吡唑基）-2-硫丙基]苯）供体配体对Rh（I）

  摘要：

  1,5-双（3,5-二甲基-1-吡唑基）-3-硫杂戊烷配体（bdtp）与[Rh（COD）（THF）2 ] [BF 4 ]反应得到[Rh（COD）（bdtp）] [BF 4 ]（[ 1 ] [BF 4 ]），在NMR时间尺度上是溶液中的通量。用一氧化碳进行进一步处理会导致1,5-环辛二烯配体的置换，生成两种络合物的混合物，即[Rh（CO）2（bdtp）] [BF 4 ]（[ 2 ] [BF 4 ] ）和铑[Rh（CO）（BDTP -κ 3 ñ，ñ，小号）] [BF 4]（[ 3 ] [BF 4 ]）。在溶液中，[ 2 ] [BF 4 ]中存在作为两种异构体的混合物，的[Rh（CO）2（BDTP -κ 2 Ñ，Ñ）] +（[ 2A ] +）和铑[Rh（CO）2（BDTP -κ 3 ñ，ñ，小号）] +（[ 2B ] + ;主要异构体）在NMR时间规模迅速互变。在室温下，[ 2 ] [BF 4]容易失去一分子的一氧化碳而得到[

  DOI：

  10.1016/j.jorganchem.2004.02.014

文献信息

• Preparation, NMR studies and crystal structure of mononuclear and dinuclear Pd(II) and Pt(II) complexes that contain 1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene
  作者：Antonio de León、Josefina Pons、Jordi García-Antón、Xavier Solans、Mercè Font-Bardia、Josep Ros

  DOI：10.1016/j.poly.2007.01.051

  日期：2007.8

  The reaction between 1,2-bis[3-(3,5-dimethyl- I -pyrazolyl)-2-thiapropyl]benzene (bddf) and [MC12(CH3CN)2] (M = Pd(ll), Pt(ll)) in a 1: 1 M/L ratio in CH2Cl2 or acetonitrile solution, respectively, gave the complexes trans-MCI2(bddf)] (M = Pd(II) (1), Pt(il) (4)), and in a 2:1 M/L ratio led to [M2Cl4(bddf] (M = Pd(II) (2), Pt(II) (5)). Treatment of I and 4 with AgBF4 and NaBPh4, respectively, gave the compounds [Pd(bddf](BF4)2 (3) and [Pt(bddf(BPh4)2 (6). When complexes 3 and 6 were heated under reflux in a solution of Et4NBr in CH,CH2Cl2/CH3OH (1: 1) for 24 h, analogous complexes to I and 4 with bromides instead of chlorides bonded to the metallic centre were obtained. These complexes were characterised by elemental analyses, conductivity measurements, infrared, H-1, H-1 115pt I, C-13 H-1), Pt-195(H-1) NMR HSQC and NOESY spectroscopies. The X-ray crystal structure of the complex [Pd(bddf](BF4)2 H2O has been determined. The metal atom is tetracoordinated by the two azine nitrogen atoms of the pyrazole rings and two thioether groups. (c) 2007 Elsevier Ltd. All rights reserved.
• Coordination properties of N2S (1,5-bis(3,5-dimethyl-1-pyrazolyl)-3-thiapentane) or N2S2 (1,8-bis(3,5-dimethyl-1-pyrazolyl)-3,6-dithiaoctane or 1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene) donor ligands toward Rh(I)
  作者：Jordi Garcı́a-Antón、René Mathieu、Noël Lugan、Josefina Pons Picart、Josep Ros

  DOI：10.1016/j.jorganchem.2004.02.014

  日期：2004.5.1

  loses one molecule of carbon monoxide to give [3][BF4]. The latter is prone to react with carbon monoxide to partially regenerate [2][BF4]. The ligands 1,2-bis[3-(3,5-dimethyl-1-pyrazolyl)-2-thiapropyl]benzene (bddf) and 1,8-bis(3,5-dimethyl-1-pyrazolyl)-3,6-dithiaoctane (bddo) are seen to react with two equivalents of [Rh(COD)(THF)2][BF4] to give the dinuclear complexes [Rh2(bddf)(COD)2][BF4]2 ([4][BF4]2)

  1,5-双（3,5-二甲基-1-吡唑基）-3-硫杂戊烷配体（bdtp）与[Rh（COD）（THF）2 ] [BF 4 ]反应得到[Rh（COD）（bdtp）] [BF 4 ]（[ 1 ] [BF 4 ]），在NMR时间尺度上是溶液中的通量。用一氧化碳进行进一步处理会导致1,5-环辛二烯配体的置换，生成两种络合物的混合物，即[Rh（CO）2（bdtp）] [BF 4 ]（[ 2 ] [BF 4 ] ）和铑[Rh（CO）（BDTP -κ 3 ñ，ñ，小号）] [BF 4]（[ 3 ] [BF 4 ]）。在溶液中，[ 2 ] [BF 4 ]中存在作为两种异构体的混合物，的[Rh（CO）2（BDTP -κ 2 Ñ，Ñ）] +（[ 2A ] +）和铑[Rh（CO）2（BDTP -κ 3 ñ，ñ，小号）] +（[ 2B ] + ;主要异构体）在NMR时间规模迅速互变。在室温下，[ 2 ] [BF 4]容易失去一分子的一氧化碳而得到[