bis(2,2'-methyliminodiethanolato)-1κ3-O,N,O';3κ3-O,N,O'-di-μ3-propane-1,3-diolato-1:2:3κ8-O:O,O':O'-μ-propane-1,3-diolato-1:3κ2-O:O'-propane-1,3-diolato-2κ2-O,O'-trititanium(IV) | 446061-57-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: bis(2,2'-methyliminodiethanolato)-1κ3-O,N,O';3κ3-O,N,O'-di-μ3-propane-1,3-diolato-1:2:3κ8-O:O,O':O'-μ-propane-1,3-diolato-1:3κ2-O:O'-propane-1,3-diolato-2κ2-O,O'-trititanium(IV)
• 英文别名: bis(2,2'-methyliminodiethanolato)-1kappa^3^O,N,O';3kappa^3^O,N,O'-di-mu~3~-propane-1,3-diolato-1:2:3-kappa^4^O:O,O':O'-mu-propane-1,3-diolato-1:3kappa^2^O:O'-propane-1,3-diolato-2kappa^2^O,O'-trititanium(IV)；2-[methyl(2-oxidoethyl)amino]ethanolate;propane-1,3-diolate;titanium(4+)
• CAS: 446061-57-0
• 化学式: C₂₂H₄₆N₂O₁₂Ti₃
• 分子量: 674.253
• InChiKey: BYFRZWWWORZEGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -12.34
• 重原子数：
  39
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  283
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  titanium(IV) isopropylate 、 N-甲基二乙醇胺 、 1,3-丙二醇 以 甲苯 为溶剂， 以45%的产率得到bis(2,2'-methyliminodiethanolato)-1κ3-O,N,O';3κ3-O,N,O'-di-μ3-propane-1,3-diolato-1:2:3κ8-O:O,O':O'-μ-propane-1,3-diolato-1:3κ2-O:O'-propane-1,3-diolato-2κ2-O,O'-trititanium(IV)
  参考文献：
  名称：

  Multiple bridging modes in a novel trinuclear titanium 1,3-dioxypropane compound, Ti₃(methyliminodiethanolate)₂(1,3-propanediolate)₄

  摘要：

  The title compound, bis(2,2'-methyliminodiethanolato)1kappa(3)O,N,O';3kappa(3)O,N,O'-di-mu(3)-propane-1,3-diolato-1:2:3kappa(8)O:O,-O':O'-mu-propane-1,3-diolato-1:3kappa(2)O:O'-propane-1,3-diolato-2kappa(2)O,O'-trititanium(IV), [Ti-3(C5H11NO2)(2) (C3H6O2)(4)], has four 1,3-propanediolate ligands binding in three different modes. Two ligands chelate adjacent Ti atoms with normal mu(3)-O bridges, giving typical edge-sharing of the Ti distorted octahedra, one chelating to the central Ti atom with no mu-bridging, and the other spanning the cluster, binding only to the outermost Ti atoms. The two methyliminodiethanolate ligands each coordinate to the outer Ti atoms via their N and two O atoms. The Ti-O bond lengths range, in a self-consistent fashion, from 1.816 (2) to 2.082 (2) Angstrom, while the average Ti-N distance is 2.391 (3) Angstrom.

  DOI：

  10.1107/s0108270102006273