2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;propan-2-olate;titanium(4+) | 359902-97-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;propan-2-olate;titanium(4+)
• CAS: 359902-97-9
• 化学式: C₃₉H₆₅NO₄Ti
• 分子量: 659.829
• InChiKey: HZZBJAKITHQICS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  6.94
• 重原子数：
  45
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  95.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;propan-2-olate;titanium(4+) 、 2,2'-[(propylimino)di(methylene)]bis(4,6-dimethylphenol) 以 乙醚 为溶剂， 以99%的产率得到(C₁₄H₆(CH₃)4H₂NC₃H₇O₂)(C₁₄H₆(C₄H₉)4H₂NC₃H₇O₂)Ti
  参考文献：
  名称：

  Coordination Chemistry of Amine Bis(phenolate) Titanium Complexes:  Tuning Complex Type and Structure by Ligand Modification

  摘要：

  The coordination chemistry of titanium(IV) complexes of amine bis(phenolate) ligands was investigated by synthesizing various types of complexes and analyzing them specroscopically and structurally. Steric effects of tridentate [ONO]- and tetradentate [ONNO]-type ligands were studied by reacting the ligand precursors with titanium tetra(isopropoxide). [ONNO]-type ligands featuring an amine donor located on a pendant arm led to octahedral bis(isopropoxide) complexes, regardless of the steric bulk around the metal. Several such complexes having varying steric crowding were thus synthesized. On the other hand, steric effects were found to play a major role in determining the complex constitution when [ONO]-type ligands, featuring no side donor, were involved. Relatively sterically undemanding ligands led to octahedral bis(homoleptic) complexes, whereas increased steric bulk resulted in the formation of pentacoordinate bis(isopropoxide) complexes. These pentacoordinate complexes readily lead to bis(heteroleptic) complexes by reaction with nonsterically demanding [ONO]- and [ONNO]-type ligand precursors. In the latter case the sidearm nitrogen remains uncoordinated to the metal. The bis(isopropoxide) complexes of the [ONNO]-type ligands may also lead to bis(heteroleptic) complexes, however, these reactions are much slower.

  DOI：

  10.1021/ic010210s
• 作为产物：
  描述：

  titanium(IV) isopropylate 、 n-propylamino-N,N-bis(2-methylene-4,6-di-tert-butylphenol) 以 乙醚 为溶剂， 以99%的产率得到2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;propan-2-olate;titanium(4+)
  参考文献：
  名称：

  Coordination Chemistry of Amine Bis(phenolate) Titanium Complexes:  Tuning Complex Type and Structure by Ligand Modification

  摘要：

  The coordination chemistry of titanium(IV) complexes of amine bis(phenolate) ligands was investigated by synthesizing various types of complexes and analyzing them specroscopically and structurally. Steric effects of tridentate [ONO]- and tetradentate [ONNO]-type ligands were studied by reacting the ligand precursors with titanium tetra(isopropoxide). [ONNO]-type ligands featuring an amine donor located on a pendant arm led to octahedral bis(isopropoxide) complexes, regardless of the steric bulk around the metal. Several such complexes having varying steric crowding were thus synthesized. On the other hand, steric effects were found to play a major role in determining the complex constitution when [ONO]-type ligands, featuring no side donor, were involved. Relatively sterically undemanding ligands led to octahedral bis(homoleptic) complexes, whereas increased steric bulk resulted in the formation of pentacoordinate bis(isopropoxide) complexes. These pentacoordinate complexes readily lead to bis(heteroleptic) complexes by reaction with nonsterically demanding [ONO]- and [ONNO]-type ligand precursors. In the latter case the sidearm nitrogen remains uncoordinated to the metal. The bis(isopropoxide) complexes of the [ONNO]-type ligands may also lead to bis(heteroleptic) complexes, however, these reactions are much slower.

  DOI：

  10.1021/ic010210s