bis-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline) | 447429-21-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氢异喹啉
• 英文名称: bis-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline)
• 英文别名: bi-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline)；1-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3,3-dimethyl-3,4-dihydroisoquinoline；1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline
• CAS: 447429-21-2
• 化学式: C₂₂H₂₄N₂
• mdl: MFCD02933273
• 分子量: 316.446
• InChiKey: VPDDCFZETSMVOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  24
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  24.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  bis-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline) 、 cobalt(II) chloride hexahydrate 以 乙腈 为溶剂， 以62%的产率得到CoCl2(bi-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline))
  参考文献：
  名称：

  Cobalt(II) chloride complex with Bi-1,1′-(3,3-dimethyl-3,4-dihydroisoquinoline): Synthesis, crystal structure, and spectra

  摘要：

  The complex of cobalt(II) chloride with bi-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline) (L), [CoLCl(2)] (I), is synthesized and studied by X-ray diffraction, electronic spectroscopy, and IR spectroscopy. In the structure of complex I, ligand L performs a bidentate-chelating function, adding to the cobalt atom through the nitrogen atoms. The coordination polyhedron of the cobalt atom is a tetrahedron (2N, 2Cl) with ordinary Co-N (2.00(1)-2.07(1) angstrom) and Co-Cl (2.216(6)-2.226(6) angstrom) bond lengths. The noncentrosymmetric orthorhombic unit cell of crystal I contains two independent molecules of the complex (1 and 1') joined by C-H=Cl hydrogen bonds into a pseudocentrosymmetric dimer. Ligands L(c) and L'(c) exist in the same cisoid isomeric form (torsion angle N(1)-C(1)-C(12)-N(2) is 19.2 degrees in L(c) and 26.6 degrees in L'(c)).

  DOI：

  10.1134/s0036023609070110
• 作为产物：
  描述：

  (3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-[(Z)-hydroxyimino]-acetic acid ethyl ester 在 sodium hydroxide 、 硫酸 、 对甲苯磺酰氯 作用下， 以 丙酮 、 甲苯 为溶剂， 反应 3.0h， 生成 bis-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline)
  参考文献：
  名称：

  Symmetrical and Unsymmetrical Bis-1,1′-(3,4-dihydroisoquinolines)

  摘要：

  DOI：

  10.1007/s10593-005-0174-8

文献信息

• Copper(II) chloride complex with bis-1,1′-(3,3-dimethyl-3,4-dihydroisoquinoline): Crystal structure
  作者：V. V. Davydov、V. I. Sokol、N. M. Kolyadina、E. I. Polyakova、S. V. Chernov、Yu. V. Shklyaev、V. S. Sergienko

  DOI：10.1134/s0036023608100094

  日期：2008.10

  The copper chloride complex with bis-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline) (L) was synthesized and characterized by X-ray diffraction and UV/Vis and IR spectroscopy. The structure of the complex [Cu2L2Cl4] is built of centrosymmetric binuclear molecules with a double chlorine bridge. The coordination five-vertex polyhedron of copper is a heavily distorted tetragonal pyramid with a considerably nonplanar base in which the vertices are occupied by chlorine atoms (bridging Cl(1) and Cl(1A) and terminal Cl(2)) and the nitrogen atom N(2); the axial vertex is occupied by N(1). The bond lengths, Cu-N-eq (2.013(1) angstrom), Cu-N-ax (2.392(2) angstrom), Cu-Cl-bridge (2.305(1) and 2.342(1)), and Cu-N-term (2.251(1) angstrom), are markedly different. The coordinated ligand occurs in the cisoid form (the N(1)C(1)C(12)N(2) torsion angle is -32.6 degrees).
• Symmetrical and Unsymmetrical Bis-1,1′-(3,4-dihydroisoquinolines)
  作者：V. A. Glushkov、V. I. Karmanov、Yu. V. Shklyaev

  DOI：10.1007/s10593-005-0174-8

  日期：2005.4
• Cobalt(II) chloride complex with Bi-1,1′-(3,3-dimethyl-3,4-dihydroisoquinoline): Synthesis, crystal structure, and spectra
  作者：V. V. Davydov、V. I. Sokol、N. M. Kolyadina、E. I. Polyakova、M. I. L. Palamino、S. A. Chernov、Yu. V. Shklyaev、V. S. Sergienko

  DOI：10.1134/s0036023609070110

  日期：2009.7

  The complex of cobalt(II) chloride with bi-1,1'-(3,3-dimethyl-3,4-dihydroisoquinoline) (L), [CoLCl(2)] (I), is synthesized and studied by X-ray diffraction, electronic spectroscopy, and IR spectroscopy. In the structure of complex I, ligand L performs a bidentate-chelating function, adding to the cobalt atom through the nitrogen atoms. The coordination polyhedron of the cobalt atom is a tetrahedron (2N, 2Cl) with ordinary Co-N (2.00(1)-2.07(1) angstrom) and Co-Cl (2.216(6)-2.226(6) angstrom) bond lengths. The noncentrosymmetric orthorhombic unit cell of crystal I contains two independent molecules of the complex (1 and 1') joined by C-H=Cl hydrogen bonds into a pseudocentrosymmetric dimer. Ligands L(c) and L'(c) exist in the same cisoid isomeric form (torsion angle N(1)-C(1)-C(12)-N(2) is 19.2 degrees in L(c) and 26.6 degrees in L'(c)).