3-[6,14,17-tris-(2-cyano-ethyl)-3,6,14,17,23,24-hexaaza-tricyclo[17.3.1.1(8,12)]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]-propionitrile | 855756-57-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-[6,14,17-tris-(2-cyano-ethyl)-3,6,14,17,23,24-hexaaza-tricyclo[17.3.1.1(8,12)]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]-propionitrile
• 英文别名: 3-[6,14,17-Tris(2-cyanoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]propanenitrile
• CAS: 855756-57-9
• 化学式: C₃₀H₃₈N₁₀
• 分子量: 538.699
• InChiKey: CRSLFLHGLOANNT-UHFFFAOYSA-N

物化性质

• 沸点：
  790.4±60.0 °C(Predicted)
• 密度：
  1.113±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  134
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  zinc(II) nitrate 、 3-[6,14,17-tris-(2-cyano-ethyl)-3,6,14,17,23,24-hexaaza-tricyclo[17.3.1.1(8,12)]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]-propionitrile 以 乙腈 为溶剂， 以57%的产率得到(3-[6,14,17-tris(2-cyanoethyl)-3,6,14,17,23,24-hexaaza-tricyclo[17.3.1.1(8,12)]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]propionitrile)zinc dinitrate
  参考文献：
  名称：

  Zn(II) complexes with pyridine derived N6 and N8 donor azamacrocyclic ligands

  摘要：

  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.

  DOI：

  10.1016/j.poly.2007.07.035

文献信息

• Co (II), Ni(II) and Cu(II) complexes with a new pendant armed macrocyclic ligand showing several π,π-interactions
  作者：Laura Valencia、Rufina Bastida、Ma del Carmen Fernández-Fernández、Alejandro Macías、Manuel Vicente

  DOI：10.1016/j.ica.2005.03.010

  日期：2005.6

  of the complexes [CoL][Co(NO 3 ) 4 ] · CH 3 CN ( 1 ), [NiL](NO 3 ) 2 ( 3 ), [NiL](ClO 4 ) 2 · CH 3 CN · 3H 2 O ( 4 ), [CuL][Cu(NO 3 ) 3 (H 2 O) 2 ](NO 3 ) · H 2 O ( 5 ) and [CuL](ClO 4 ) 2 · 2CH 3 CN ( 6 ) were determined. The nitrate ions in the complexes are located near the pyridine rings and π,π-stacking interactions between pyridine rings, nitrate ions and nitrile groups have been found.

  通过使前体配体L 1与丙烯腈反应，合成了带有四个氰基乙基侧基的新配体L。配体L的X射线晶体结构揭示了通过相邻吡啶环之间的分子间π，π-堆积相互作用连接的固态纳米管结构的存在。从过渡金属离子的水合硝酸盐和高氯酸盐开始，已经研究了它们对过渡金属离子[Co（II），Ni（II）和Cu（II）]的配位能力。通过元素分析，FAB MS，​​电导率测量，磁学，红外和紫外可见光谱对新的配体L和所得的金属配合物进行表征。此外，配体L和配合物[CoL] [Co（NO 3）4]·CH 3 CN（1），[NiL]（NO 3）2（3），[NiL]（ClO 4）的晶体结构2·CH 3 CN·3H 2 O（4），测定了[CuL] [Cu（NO 3）3（H 2 O）2]（NO 3）·H 2 O（5）和[CuL]（ClO 4）2·2CH 3 CN（6）。配合物中的硝酸根离子位于吡啶环附近，并发现吡啶环，硝酸根离子和腈基之间存在π，π-堆积相互作用。
• Different Nuclearity Silver(I) Complexes with Novel Tetracyano Pendant-Armed Hexaazamacrocyclic Ligands
  作者：María del Carmen Fernández-Fernández、Rufina Bastida、Alejandro Macías、Paulo Pérez-Lourido、Laura Valencia

  DOI：10.1021/ic051627r

  日期：2006.3.1

  A new series of different nuclearity silver(I) complexes with a variety of tetracyano pendant-armed hexaazamacrocyclic ligands containing pyridine rings (L-n) has been prepared starting from the nitrate and perchlorate Ag(I) salts in acetonitrile solutions. The ligands and complexes were characterized by microanalysis, conductivity measurements, IR, Raman, electronic absorption and emission spectroscopy, and L-SIMS spectrometry. H-1 NMR titrations were employed to investigate silver complexation by ligands L-3 and L.(4) The compounds [Ag2L2(NO3)(2)] (2), ([Ag2L2]-(ClO4)(2).2CH(3)CN)(infinity) (4), [AgL3](ClO4)center dot CH3CN (5), and [Ag-4(L-4)(2)(NO3)(2)](NO3)(2)center dot 4CH(3)CN center dot 2H(2)O (7) were also characterized by single-crystal X-ray diffraction. The complexes have different nuclearities. Complex 2 is dinuclear with an AgN3O2} core and a significant intermetallic interaction, whereas complex 4 has a polymeric structure formed by dinuclear distorted AgN4} units joined by nitrile pendant arms. Compound 5 is mononuclear with a distorted AgN2} linear geometry, and complex 7 consists of discrete units of a tetranuclear array of silver atoms with AgN3O} and AgN4} cores in distorted square planar environments. Complexes 2 and 4 were found to be fluorescent in the solid state at room temperature because of the Ag-Ag interactions.
• Mn(II) azamacrocyclic bromide complexes with different nuclearities
  作者：Laura Valencia、Paulo Pérez-Lourido、Rufina Bastida、Alejandro Macías

  DOI：10.1016/j.jorganchem.2009.02.026

  日期：2009.6

  The coordination behaviour of a series of pyridyl azamacrocyclic ligands, some of them containing cyanomethyl and cyanoethyl pendant-arms, towards Mn(II) ion was studied. All the complexes were characterized by microanalysis, LSI mass spectrometry, IR, UV-Vis spectroscopy and magnetic measurements. Crystal structures of [MnL1][MnBr4] (1), [MnL3][MnBr4] center dot 2CH(3)CN (3), [(Mn2LBr4)-Br-5] center dot 2CH(3)CN (5) and [(Mn2LBr4)-Br-6] (6) complexes have been determined. The X-ray studies show the presence of an ionic mixed octahedral-tetrahedral complex for 1 and 2, with the manganese ion of the cation complex, endomacrocyclicly coordinated by the six nitrogen donor atoms from the macrocyclic backbone in a distorted octahedral geometry. Instead, the complexes 5 and 6 are dinuclear, and both manganese ions are coordinated by one pyridinic and two amine nitrogen atoms from the macrocyclic backbone and two bromide ions, being the geometry around the metal better described as distorted square pyramidal. In all cases, the nitrile pendant-arms do not show coordination to the metal ion. (C) 2009 Elsevier B. V. All rights reserved.
• Synthesis and crystal structures of Cd(II) complexes with di-pyridyl hexa-azamacrocyclic ligands having cyano pendant-arms
  作者：Laura Valencia Matarranz、Rufina Bastida、Alejandro Macías、Paulo Pérez-Lourido

  DOI：10.1016/j.poly.2008.08.013

  日期：2008.11

  The coordination capability of two pendant-armed azamacrocyclic ligands with cyanoethyl L-1 and cyanomethyl L-2 pendant groups towards cadmium nitrate and perchlorate salts was achieved. All metal complexes were characterized by elemental analysis, LSI-MS, IR, conductivity measurements and H-1 NMR spectroscopy. The X-ray crystal structure of the complexes [CdL1](NO3)(2), [CdL1](ClO4)(2)center dot CH3CN, and [CdL2](ClO4)(2)center dot H2O were also determined. All the complexes are mononuclear with the metal ion in a distorted octahedral environment. The pendant groups are not coordinated to the metal due the linear nature of the cyano groups: however, different interactions between nitrate ions, nitrile groups and pyridine rings from the macrocycle have been observed in the Cd(II) complexes with L-1. (C) 2008 Elsevier Ltd. All rights reserved.