3,6,9,17,20,23,29,30-octaazatricyclo<23,3,1,1^11,15>triaconta-1(29),11,13,15,25,27-hexaene | 137447-40-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3,6,9,17,20,23,29,30-octaazatricyclo<23,3,1,1^11,15>triaconta-1(29),11,13,15,25,27-hexaene
• 英文别名: 3,6,9,17,20,23,29,30-octaaza-tricyclo[23.3.1.1[11.15]]triaconta-1(28),1,13,15(30),25(29),26-hexaene；3,6,9,17,20,23,29,30-Octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene
• CAS: 137447-40-6
• 化学式: C₂₂H₃₆N₈
• 分子量: 412.581
• InChiKey: VTWTYZIZTSVNPC-UHFFFAOYSA-N

物化性质

• 沸点：
  626.2±50.0 °C(Predicted)
• 密度：
  1.000±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2
• 重原子数：
  30
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  98
• 氢给体数：
  6
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  nickel(II) nitrate hexahydrate 、 3,6,9,17,20,23,29,30-octaazatricyclo<23,3,1,1^11,15>triaconta-1(29),11,13,15,25,27-hexaene 以 乙腈 为溶剂， 以55%的产率得到
  参考文献：
  名称：

  Co(II), Ni(II) and Cu(II) metal complexes with a N8 azamacrocyclic ligand

  摘要：

  Hydrated nitrate and I perchlorate salts of the transitional metal ions Co2+, Ni2+ and Cu2+ have been used to investigate the coordination capability of the octaaza macrocycle L derived from 2,6-diformylpyridine and diethylenetriamine. The synthesis of the metal complexes was carried out in 1: 1 and 2:1 metal:ligand molar ratios, but dinuclear complexes were obtained in all cases due to the size of the 24-membered ligand. The complexes have been characterized by elemental analysis, molar conductivity, mass spectrometry, IR spectroscopy, diffuse reflectance and magnetic measurements. The dinuclear nature of the compounds was confirmed by X-ray diffraction. The crystal structures of [Ni2L(NO3)(2)](NO3)(2), [Cu2L(NO3)(4)] and [CuL(ClO4)(4)], were determined. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.06.038
• 作为产物：
  描述：

  吡啶-2,6-二甲醛 在 sodium tetrahydroborate 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 28.0h， 生成 3,6,9,17,20,23,29,30-octaazatricyclo<23,3,1,1^11,15>triaconta-1(29),11,13,15,25,27-hexaene
  参考文献：
  名称：

  Dhont, K. I.; Lippens, W.; Herman, G., Bulletin des Societes Chimiques Belges, 1992, vol. 101, # 12, p. 1061 - 1064

  摘要：

  DOI：

文献信息

• Hexaaza and octaaza macrocycles with 2-hydroxy-3,5-dimethylbenzyl pendant arms
  作者：S. W. Annie Bligh、Nick Choi、Evagoras G. Evagorou、Mary McPartlin

  DOI：10.1039/a704835a

  日期：——

  New 18-membered hexaaza (3 and 4) and 24-membered octaaza (7 and 8) macrocycles with 2-hydroxy-3,5-dimethylbenzyl pendant arms have been prepared via a Mannich type reaction of the corresponding macrocycles [(1 and 2) and (5 and 6) respectively] with 2,4-dimethylphenol in the presence of methanal in a methanolic solution. X-Ray structure analysis shows the tetramethyl substituted hexaaza macrocycle with 2-hydroxy-3,5-dimethylbenzyl pendant arms 4 and its precursor [H42]4+ both have centrosymmetric molecules with step conformation. Differences in conformation arise from hydrogen bonding interactions; in [H42]4+ bonding between amino nitrogen atoms and water molecules appears to tie the backbone chain of the macrocycle together, and in 4 strong intramolecular hydrogen bonding with each 2-hydroxybenzylamino unit dictates the orientation of the pendant arms.

  合成了新的18元六氮（3和4）和24元八氮（7和8）大环，侧链为2-羟基-3,5-二甲基苄基臂，通过相应大环[(1和2)及(5和6)]与2,4-二甲基苯酚在甲醛存在下的甲醇溶液中进行Mannich反应制备。X射线结构分析显示，四甲基取代的六氮大环（4）及其前体[H42]4+均为具有中心对称性的分子，且呈现阶梯构象。构象的差异源于氢键作用；在[H42]4+中，氨基氮原子与水分子之间的键合似乎将大环的主链牢固地连接在一起，而在4中，每个2-羟基苄基氨基单元间的强内源氢键则决定了侧链的取向。
• Cd(II) complexes with N8 and N4O4 donor macrocyclic ligands
  作者：Ma del Carmen Fernández-Fernández、Rufina Bastida、Alejandro Macías、Paulo Pérez-Lourido、Laura Valencia

  DOI：10.1016/j.ica.2008.04.034

  日期：2009.1

  [CdL1](NO3)2 · 0.5H2O, [CdL1](ClO4)2 and [CdL2(CH3CN)2](ClO4)2 · CH3CN · H2O confirms the formation of mononuclear complexes in all cases. The [CdL1](NO3)2 · 0.5H2O and [CdL1](ClO4)2 present a mononuclear endomacrocyclic structure with the metal ion coordinated by the eight donor nitrogen atoms from the macrocyclic backbone in a square antiprism geometry. The complex [CdL2(CH3CN)2](ClO4)2 · CH3CN · H2O is

  摘要：用硝酸盐和高氯酸盐Cd（II）盐研究了具有不同大小，性质和供体原子数的八氮杂24元（L1）和四氧四氮杂28元（L2）大环配体的配位能力。以1：1和2：1的Cd：L摩尔比制备配合物。通过元素分析，IR，LSI质谱，电导率测量和1H NMR光谱进行表征，以及配合物[CdL1]（NO3）2·0.5H2O，[CdL1]（ClO4）2和[CdL2（CH3CN）的晶体结构）2]（ClO4）2·CH3CN·H2O证实在所有情况下均形成单核络合物。[CdL1]（NO3）2·0.5H2O和[CdL1]（ClO4）2具有单核大环内结构，金属离子由来自大环主链的八个供体氮原子配成方形反棱镜几何结构。络合物[CdL2（CH3CN）2]（ClO4）2·CH3CN·H2O也是单核的，但镉离子处于八面体环境中，由大环骨架中的四个胺氮原子和两个乙腈分子中的两个氮原子配位。来自配体的醚氧原子不配位。
• Binuclear Lanthanide Complexes as Catalysts for the Hydrolysis of Bis(p-nitrophenyl)-phosphate and Double-Stranded DNA
  作者：Kaliappa G. Ragunathan、Hans-Jörg Schneider

  DOI：10.1002/anie.199612191

  日期：1996.6.17
• Zn(II) complexes with pyridine derived N6 and N8 donor azamacrocyclic ligands
  作者：Ma del Carmen Fernández-Fernández、Rufina Bastida、Alejandro Macías、Paulo Pérez-Lourido、Laura Valencia

  DOI：10.1016/j.poly.2007.07.035

  日期：2007.11

  A novel N6 macrocyclic ligand, L-1 (2,8,14,20-tetramethyl-3,7,15,19,25,26-hexaaza-tricyclo[19.3.1.1(9,13)]hexacosa-1(24),9,11,13(26), 21(25),22-hexaene), was obtained by reduction of the 2 + 2 condensation product of 2,6-diacetylpyridine and propane-1,3-diamine. Zinc(II) complexes of L-1, of a related N8 macrocycle, L-3 (3,6,9,17,20,23,29,30-octaaza-tricyclo[23.3.1.1[11,15]]triaconta-1(28),1,13,15(30), 25(29),26-hexaene), similarly prepared by 2 + 2 condensation of 2,6-diformylpyridine and diethylenetriamine and of a tetra N-2-cyanoethyl derivative of a homologue of L-1 prepared from diformyl pyridine and ethane-1,2-diamine, L-2 (3-[6,14,17-tris-(2-cyano-ethyl)3,6,14,17,23,24-hexaaza-tricyclo[17.3.1. 11,12] tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]-propionitrile), were prepared. Structures were determined for [ZnL1](ClO4)(2) center dot H2O, [ZnL2](NO3)(2) and [Zn2L3(NO3)(2)](NO3)(2) center dot H2O. The [ZnL1](ClO4)(2) center dot H2O and [ZnL2](NO3)(2) complexes present a mononuclear endomacrocyclic structure with the metal in an octahedral distorted environment coordinated by the six donor nitrogen atoms from the macrocyclic backbone while the complex [Zn2L3(NO3)(2)](NO3)(2) center dot H2O is dinuclear with both metal atoms into the macrocyclic cavity coordinated by four donor nitrogen atoms from the macrocyclic framework and one oxygen atom from one monodentate nitrate anion, in a distorted square pyramidal arrangement. (c) 2007 Elsevier Ltd. All rights reserved.
• Co(II), Ni(II) and Cu(II) metal complexes with a N8 azamacrocyclic ligand
  作者：Jesús Ma Martínez-Sánchez、Rufina Bastida de la Calle、Alejandro Macías、Paulo Pérez-Lourido、Laura Valencia Matarranz

  DOI：10.1016/j.poly.2006.06.038

  日期：2006.12

  Hydrated nitrate and I perchlorate salts of the transitional metal ions Co2+, Ni2+ and Cu2+ have been used to investigate the coordination capability of the octaaza macrocycle L derived from 2,6-diformylpyridine and diethylenetriamine. The synthesis of the metal complexes was carried out in 1: 1 and 2:1 metal:ligand molar ratios, but dinuclear complexes were obtained in all cases due to the size of the 24-membered ligand. The complexes have been characterized by elemental analysis, molar conductivity, mass spectrometry, IR spectroscopy, diffuse reflectance and magnetic measurements. The dinuclear nature of the compounds was confirmed by X-ray diffraction. The crystal structures of [Ni2L(NO3)(2)](NO3)(2), [Cu2L(NO3)(4)] and [CuL(ClO4)(4)], were determined. (c) 2006 Elsevier Ltd. All rights reserved.