9-benzyl-3,6-bis[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-9H-carbazole | 1357174-22-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 9-benzyl-3,6-bis[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-9H-carbazole
• 英文别名: 9-benzyl-3,6-bis[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]carbazole
• CAS: 1357174-22-1
• 化学式: C₄₁H₃₅N₅
• 分子量: 597.762
• InChiKey: WXCTVOKGKTTWNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.6
• 重原子数：
  46
• 可旋转键数：
  6
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  62.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  9-benzyl-3,6-bis[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-9H-carbazole 以 甲醇 、 水 、 丙酮 为溶剂， 生成 [(4,4'-dimethyl-2,2'-bipyridine)4Pd4(9-benzyl-3,6-bis[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-9H-carbazole)2](BF4)4*3H2O
  参考文献：
  名称：

  Self-Assembly of [M₈L₄] and [M₄L₂] Fluorescent Metallomacrocycles with Carbazole-Based Dipyrazole Ligands

  摘要：

  Fluorescent carbazole-based dipyrazole ligands (H2L1-4) were employed to coordinate with dipalladium corners ([(phen)(2)Pd-2(NO3)(2)](NO3)(2), [(dmbpy)(2)Pd-2(NO3)(2)](NO3)(2), or [(15-crown-5-phen)(2)Pd-2(NO3)(2)](NO3)(2), where phen = 1,10-phenanthroline and dmbpy = 4,4'-dimethyl-2,2'-bipyridine, in aqueous solution to afford a series of positively charged [M8L4](8+) or [M4L2](4+) multimetallomacrocycles with remarkable water solubility. Their structures were characterized by H-1 NMR spectroscopy, electrospray ionization mass spectrometry, and elemental analysis and in the cases of 1.8BF(4)(-) ([(phen)(8)Pd8L41](BF4)(8)), and 3.4BF(4)(-) ([(phen)(4)Pd4L22](BF4)(4)) by single-crystal X-ray diffraction analysis. Complexes 3-8 are square-type hybrid metallomacrocycles, while complexes 1 and 2 exhibit folding cyclic structures. Interestingly, in single-crystal structures of 1.8BF(4)(-) and 3.4BF(4)(-), BF4- anions are trapped in the dipalladium clips through anion-pi interaction. The luminescence properties and interaction toward anions of these metallomacrocycles were discussed.

  DOI：

  10.1021/ic202407b
• 作为产物：
  描述：

  3,3'-[(9-benzyl-9H-carbazole-3,6-diyl)bis(4,1-phenylene)]bis(4-hydroxypent-3-en-2-one) 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9-benzyl-3,6-bis[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-9H-carbazole
  参考文献：
  名称：

  Self-Assembly of [M₈L₄] and [M₄L₂] Fluorescent Metallomacrocycles with Carbazole-Based Dipyrazole Ligands

  摘要：

  Fluorescent carbazole-based dipyrazole ligands (H2L1-4) were employed to coordinate with dipalladium corners ([(phen)(2)Pd-2(NO3)(2)](NO3)(2), [(dmbpy)(2)Pd-2(NO3)(2)](NO3)(2), or [(15-crown-5-phen)(2)Pd-2(NO3)(2)](NO3)(2), where phen = 1,10-phenanthroline and dmbpy = 4,4'-dimethyl-2,2'-bipyridine, in aqueous solution to afford a series of positively charged [M8L4](8+) or [M4L2](4+) multimetallomacrocycles with remarkable water solubility. Their structures were characterized by H-1 NMR spectroscopy, electrospray ionization mass spectrometry, and elemental analysis and in the cases of 1.8BF(4)(-) ([(phen)(8)Pd8L41](BF4)(8)), and 3.4BF(4)(-) ([(phen)(4)Pd4L22](BF4)(4)) by single-crystal X-ray diffraction analysis. Complexes 3-8 are square-type hybrid metallomacrocycles, while complexes 1 and 2 exhibit folding cyclic structures. Interestingly, in single-crystal structures of 1.8BF(4)(-) and 3.4BF(4)(-), BF4- anions are trapped in the dipalladium clips through anion-pi interaction. The luminescence properties and interaction toward anions of these metallomacrocycles were discussed.

  DOI：

  10.1021/ic202407b

文献信息

• Self-Assembly of [M₈L₄] and [M₄L₂] Fluorescent Metallomacrocycles with Carbazole-Based Dipyrazole Ligands
  作者：Lin Qin、Liao-Yuan Yao、Shu-Yan Yu

  DOI：10.1021/ic202407b

  日期：2012.2.20

  Fluorescent carbazole-based dipyrazole ligands (H2L1-4) were employed to coordinate with dipalladium corners ([(phen)(2)Pd-2(NO3)(2)](NO3)(2), [(dmbpy)(2)Pd-2(NO3)(2)](NO3)(2), or [(15-crown-5-phen)(2)Pd-2(NO3)(2)](NO3)(2), where phen = 1,10-phenanthroline and dmbpy = 4,4'-dimethyl-2,2'-bipyridine, in aqueous solution to afford a series of positively charged [M8L4](8+) or [M4L2](4+) multimetallomacrocycles with remarkable water solubility. Their structures were characterized by H-1 NMR spectroscopy, electrospray ionization mass spectrometry, and elemental analysis and in the cases of 1.8BF(4)(-) ([(phen)(8)Pd8L41](BF4)(8)), and 3.4BF(4)(-) ([(phen)(4)Pd4L22](BF4)(4)) by single-crystal X-ray diffraction analysis. Complexes 3-8 are square-type hybrid metallomacrocycles, while complexes 1 and 2 exhibit folding cyclic structures. Interestingly, in single-crystal structures of 1.8BF(4)(-) and 3.4BF(4)(-), BF4- anions are trapped in the dipalladium clips through anion-pi interaction. The luminescence properties and interaction toward anions of these metallomacrocycles were discussed.