2,2'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(1,3-diphenylpropane-1,3-dione) | 1242612-75-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2,2'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(1,3-diphenylpropane-1,3-dione)
• 英文别名: 4,4'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(3,5-diphenyl-1H-pyrazole)；4-[[3-[(3,5-diphenyl-1H-pyrazol-4-yl)methyl]-2,4,6-trimethylphenyl]methyl]-3,5-diphenyl-1H-pyrazole
• CAS: 1242612-75-4
• 化学式: C₄₁H₃₆N₄
• 分子量: 584.764
• InChiKey: ZNIKJQYMSRUZGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.1
• 重原子数：
  45
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  57.4
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  [(2,2'-bipyridine)₂Pd₂(NO₃)₂](NO3)₂ 、 2,2'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(1,3-diphenylpropane-1,3-dione) 以 水 、 丙酮 为溶剂， 以95%的产率得到([(bpy)Pd]4(4,4'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(3,5-diphenyl-1H-pyrazole)(-2H))2)(NO3)4
  参考文献：
  名称：

  Self-Assembly and Host−Guest Interaction of Metallomacrocycles Using Fluorescent Dipyrazole Linker with Dimetallic Clips

  摘要：

  By employing diimine ligands coordinated dimetallic clips ([(bpy)(2)Pd-2(NO3)(2)](NO3)(2) or [(phen)(2)Pd-2(NO3)(2)KNO3)(2), where bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline) as the corner and anthracene-, naphthalene-, and benzene-based dipyrazolate dianions as the linker, a series of positively charged metallomacrocycles ([M4L2](4+) or [M8L4](8+)) have been synthesized through a directed self-assembly method in aqueous solution. Every macrocycle has a cavity to bind solvent molecules or anions. The structures were characterized by elemental analysis, H-1 and C-13 NMR, electrospray ionization mass spectrometry, and single crystal X-ray diffraction analysis for compound 1.4PF6(-) (1 = {[(bpy)Pd](4)L-2(1)}(4+)), 3 center dot 4PF(6)(-)center dot 8CH(3)CN center dot H2O (3 = {[(bpy)Pd](4)L-2(2)}(4+)), and 7.4PF(6)(-)center dot 6H(2)O (7 = {[(bpy)Pd](4)L-2(5)](4+)). The 1:1 host guest complexation for anthracene-based dipyrazolate-bridged macrocycles with aromatic guests was investigated via UV-vis and fluorescent titration.

  DOI：

  10.1021/ic100724r
• 作为产物：
  描述：

  2,2'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(1,3-diphenylpropane-1,3-dione) 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以95%的产率得到2,2'-(2,4,6-trimethyl-1,3-phenylene)bis(methylene)bis(1,3-diphenylpropane-1,3-dione)
  参考文献：
  名称：

  Self-Assembly and Host−Guest Interaction of Metallomacrocycles Using Fluorescent Dipyrazole Linker with Dimetallic Clips

  摘要：

  By employing diimine ligands coordinated dimetallic clips ([(bpy)(2)Pd-2(NO3)(2)](NO3)(2) or [(phen)(2)Pd-2(NO3)(2)KNO3)(2), where bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline) as the corner and anthracene-, naphthalene-, and benzene-based dipyrazolate dianions as the linker, a series of positively charged metallomacrocycles ([M4L2](4+) or [M8L4](8+)) have been synthesized through a directed self-assembly method in aqueous solution. Every macrocycle has a cavity to bind solvent molecules or anions. The structures were characterized by elemental analysis, H-1 and C-13 NMR, electrospray ionization mass spectrometry, and single crystal X-ray diffraction analysis for compound 1.4PF6(-) (1 = {[(bpy)Pd](4)L-2(1)}(4+)), 3 center dot 4PF(6)(-)center dot 8CH(3)CN center dot H2O (3 = {[(bpy)Pd](4)L-2(2)}(4+)), and 7.4PF(6)(-)center dot 6H(2)O (7 = {[(bpy)Pd](4)L-2(5)](4+)). The 1:1 host guest complexation for anthracene-based dipyrazolate-bridged macrocycles with aromatic guests was investigated via UV-vis and fluorescent titration.

  DOI：

  10.1021/ic100724r