2,6-bis-(3-(2,4,6-trimethylphenyl)pyrazol-1-yl)pyridine | 214465-03-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2,6-bis-(3-(2,4,6-trimethylphenyl)pyrazol-1-yl)pyridine
• 英文别名: 2,6-bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]pyridine；2,6-bis(3-mesitylpyrazol-1-yl)pyridine；2,6-Bis[3-(2,4,6-trimethylphenyl)-1H-pyrazol-1-yl]pyridine
• CAS: 214465-03-9
• 化学式: C₂₉H₂₉N₅
• 分子量: 447.583
• InChiKey: GQVBOOJVNOZGEW-UHFFFAOYSA-N

物化性质

• 沸点：
  597.1±50.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  34
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  48.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,6-bis-(3-(2,4,6-trimethylphenyl)pyrazol-1-yl)pyridine 以 四氢呋喃 为溶剂， 生成 [Fe(2,6-bis(3-mesitylpyrazol-1-yl)pyridine)2][FeCl4]2
  参考文献：
  名称：

  Iron complexes of terdentate nitrogen ligands: formation and X-ray structure of three new dicationic complexes

  摘要：

  Dicationic iron complexes were obtained upon complexation of the ligands 6,6"-di(p-tolyl)-2,2':6',2"-terpyridine (L-1) or 2,6-bis(3-tnesitylpyrazol-1-yl)pyridine (L-2) with iron dichloride or iron trichloride. They were characterized by X-ray diffraction and FT-IR spectroscopy. Single crystal structure determinations of (L-1)(2)Fe2+(FeCl4-)(2), (L-2)(2)Fe2+FeCl42- and (L-2)(2)Fe2+(FeCl4-),(THF)(4) all show six-coordinate metal center. These complexes were obtained from (LFeCl2)-Fe-1 and (LFeCl2)-Fe-2 during recrystallization attempts. (L-1)(2)Fe2+ was shown to be a high-spin complex, whereas (L-2)(2)Fe2+ was shown to be low-spin. For (L-2)(2)Fe2+FeCl42-, two independent dications of very similar geometry but with distinctive distortion were observed by X-ray analysis. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2004.10.001
• 作为产物：
  描述：

  2,6-二溴吡啶 、 3-mesityl-1H-pyrazole 在 potassium hydride 作用下， 以 二乙二醇二甲醚 为溶剂， 生成 2,6-bis-(3-(2,4,6-trimethylphenyl)pyrazol-1-yl)pyridine
  参考文献：
  名称：

  六坐标铜（II）配合物中电子基态的立体控制。

  摘要：

  通过异氰酸酯基取代配体2,6-二（吡唑-1-基）吡啶L的3和3''质子可从[dx 2 ]改变[Cu（L）2 ] 2+配合物的电子基态。-y 2} 1至{d z 2} 1。到目前为止，这是“准” Jahn-Teller压缩的六坐标Cu II配合物的最佳例子。

  DOI：

  10.1002/(sici)1521-3773(19980904)37:16<2221::aid-anie2221>3.0.co;2-a

文献信息

• Steric effects on the electronic and molecular structures of nickel(II) and cobalt(II) 2,6-dipyrazol-1-ylpyridine complexes
  作者：Joanne M. Holland、Colin A. Kilner、Mark Thornton-Pett、Malcolm A. Halcrow

  DOI：10.1016/s0277-5387(01)00892-0

  日期：2001.10

  crystal structure determinations of [M(L1H)2](BF4)2 (M=Ni, Co) and solvates of [Ni(L1Mes)2](BF4)2, [Co(L1Mes)2](ClO4)2 and [Co(L2)2](BF4)2 all show six-coordinate metal centres with local near-D2d symmetry. The L1Mes and L2 mesityl substituents have only a small effect on the MNpyrazole} (M=Ni, Co) bond lengths in these compounds. The d–d spectra of the complexes show that L1Mes is a significantly better

  配合物[M（L 1 R）2 ]（BF 4）2（M = Ni，Co; L 1 R = 2,6-dipyrazol-1-ylpyridine [L 1 H]，2,6-bis- 3 -异丙基吡唑-1-基}吡啶[L 1 Pr i ]，2,6-双-3-苯基吡唑-1-基}吡啶[L 1 Ph]，2,6-双-3- [2] ，4,6-三甲基苯基]吡唑-1-基}吡啶[L 1 Mes]）和[M（L 2）2 ]（BF 4）2（M = Ni，Co; L 2 = 2- 3- [已经制备了2,4,6-三甲基苯基]吡唑-1-基} -6- 5- [2,4,6-三甲基苯基]吡唑-1-基}吡啶）。[M（L 1H）2 ]（BF 4）2（M = Ni，Co）和[Ni（L 1 Mes）2 ]（BF 4）2，[Co（L 1 Mes）2 ]（ClO 4）2和[ Co（L 2）2 ]（BF 4）2都显示出具有局部近D 2 d对称性的六坐标金属中心。在这些化合物中，L
• Solanki, Nayan K.; Wheatley, Andrew E. H.; Radojevic, Sanja, Journal of the Chemical Society, Dalton Transactions, 1999, # 4, p. 521 - 523
  作者：Solanki, Nayan K.、Wheatley, Andrew E. H.、Radojevic, Sanja、McPartlin, Mary、Halcrow, Malcolm A.

  DOI：——

  日期：——
• Bis{2,6-bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl-κ<i>N</i>²]pyridine-κ<i>N</i>}cobalt(II) dinitrate at 290 and 150 K
  作者：Malcolm A. Halcrow、Colin A. Kilner

  DOI：10.1107/s0108270102023296

  日期：2003.2.15

  The title compound, [Co(C29H29N5)(2)](NO3)(2), contains a six-coordinate high-spin Co-II ion with approximate local D-2d symmetry. The bond lengths and angles at cobalt undergo only small changes between the two temperatures, which confirms that the Co-II ion does not undergo a spin-state transition over this temperature range.
• Bis{2,6-bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl-κ<i>N</i>²]pyridine-κ<i>N</i>}zinc(II) diperchlorate bis(nitromethane) solvate
  作者：Malcolm A. Halcrow、Colin A. Kilner、Mark Thornton-Pett

  DOI：10.1107/s0108270100012981

  日期：2000.12.15

  The title compound, [Zn(C29H29N5)(2)](ClO4)(2). 2CH(3)NO(2), contains a Zn-II ion showing only small deviations from local D-2d symmetry. The lower rhombicity exhibited by this complex compared with that of its Cu-II congener suggests that the highly rhombic stereochemistry exhibited by the latter is largely imposed by the stereoelectronic preferences of the Cu-II ion.
• Steric Control of the Electronic Ground State in Six-Coordinate Copper(II) Complexes
  作者：Nayan K. Solanki、Eric J. L. McInnes、Frank E. Mabbs、Sanja Radojevic、Mary McPartlin、Neil Feeder、John E. Davies、Malcolm A. Halcrow

  DOI：10.1002/(sici)1521-3773(19980904)37:16<2221::aid-anie2221>3.0.co;2-a

  日期：1998.9.4

  Replacing the 3- and 3''-protons of the ligand 2,6-di(pyrazol-1-yl)pyridine L by mesityl groups changes the electronic ground state of [Cu(L)2 ]2+ complexes from d x 2-y 2}1 to d z 2}1 . This is the best example so far for a "homoleptic" Jahn-Teller-compressed six-coordinate CuII complex.

  通过异氰酸酯基取代配体2,6-二（吡唑-1-基）吡啶L的3和3''质子可从[dx 2 ]改变[Cu（L）2 ] 2+配合物的电子基态。-y 2} 1至d z 2} 1。到目前为止，这是“准” Jahn-Teller压缩的六坐标Cu II配合物的最佳例子。