m-C6H4[CH2OCH2C(tris(pyrazolyl))]2 | 380152-22-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: m-C6H4[CH2OCH2C(tris(pyrazolyl))]2
• 英文别名: m-C6H4[CH2OCH2C(pyrazolyl)3]2；m-C6H4[CH2OCH2C(pz)3]2；1-[1,1-Di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole；1-[1,1-di(pyrazol-1-yl)-2-[[3-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
• CAS: 380152-22-7
• 化学式: C₃₀H₃₀N₁₂O₂
• 分子量: 590.647
• InChiKey: GLIFFTAZGXWOLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  44
• 可旋转键数：
  14
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  125
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  [Cd2(tetrahydrofuran)5](BF4)4 、 m-C6H4[CH2OCH2C(tris(pyrazolyl))]2 以 丙酮 为溶剂， 以81%的产率得到(m-C6H4[CH2OCH2C(pz)3]2Cd(BF4)2)n
  参考文献：
  名称：

  Supramolecular Structures of Cadmium(II) Coordination Polymers:  A New Class of Ligands Formed by Linking Tripodal Tris(pyrazolyl)methane Units

  摘要：

  The new ligands C6H4[CH2OCH2C(pz)(3)](2) (pz = pyrazolyl ring), 1 (ortho), 2 (meta), and 3 (para), that can potentially bond two or more metal centers were obtained in a single step from the reaction of the appropriate dibromoxylene, 2 equiv of tris-2,2,2- (1-pyrazolyl) ethanol, and excess NaH. Although the arrangement of the tris(pyrazolyl)methane units in the solid-state structures of I and 3 are similar, the orientation of these groups with respect to the phenyl ring are different, with 1 showing a twisted structure and 3 a stepped structure. The reaction of [Cd-2(THF)(5)][BF4](4) with the appropriate ligand yields each of the three coordination polymers of the formula {C6H4[CH2OCH2C(pz)(3)](2)Cd}(BF4)(2)}(n), 4 (ortho), 5 (meta), and 6 (para). In the solid-state structures of all three each tris (pyrazolyl) methane unit is tridentate, with each ligand bonded to two different cadmium(II) atoms, forming a coordination polymer containing 6-coordinate, pseudooctahedral cadmium(II) centers. Polymers 4 and 5 form wavelike chains whereas 6 is arranged in a stepped structure similar to the free ligand. The different connecting patterns of each ligand lead to very different supramolecular structures, structures organized by the BF4- groups through weak C-H . . .F hydrogen bonds. Crystallographic information: I is monoclinic, P2(1)/n, a = 16.3157(13) Angstrom, b = 8.5880(6) Angstrom, c = 21.9227(17) Angstrom, alpha = gamma = 90 degrees, 100.134(2)degrees, Z = 4; 3 is monoclinic, P2(1)/n, a = 9.1965(9) Angstrom, b = 12.9185(12) Angstrom, c = 12.7306(12) Angstrom, alpha = gamma = 90 degrees, 104.099(2)degrees, Z = 2; 4 is triclinic, P (1) over bar, a = 10.7877(19) Angstrom, b = 12.582(2) Angstrom, c = 15.409(3) Angstrom, alpha =103.860(4)degrees, beta = 94.123(4) degrees, gamma = 92.573(4)degrees, Z = 2; 6 is monoclinic, C2/c, a = 23.023(3) Angstrom, b = 12.2588(14) Angstrom, c = 18.119(2) Angstrom, alpha = gamma = 90 degrees, beta = 121.281(2)degrees, Z = 4.

  DOI：

  10.1021/ic010574k
• 作为产物：
  描述：

  2,2,2-tris(pyrazol-1-yl)ethanol 、 间二溴苄 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 m-C6H4[CH2OCH2C(tris(pyrazolyl))]2
  参考文献：
  名称：

  含有三（吡唑基）甲烷单元作为超分子合成子的结构适应性多位配体：锰羰基配合物

  摘要：

  化合物{ p -C 6 H 4 [CH 2 OCH 2 C（pz）3 ] 2 [Mn（CO）3 ] 2 }（BF 4）2（1，pz =吡唑基环），{ p -C 6 H 4 [CH 2 OCH 2 C（PZ）3 ] 2 [锰（CO）3 ] 2 }（OTF）2（2，光学传递函数- = CF 3 SO 3 - ），{米-C 6 H 4 [CH 2 OCH 2 C（pz）3 ] 2 [Mn（CO）3 ] 2 }（BF 4）2（3）和{ 1,2,4,5 -C 6 H 2 [CH 2 OCH 2 C（pz）3 ] 4 [Mn（CO）3 ] 4 }（BF 4）4（4）是通过各个配体与'Mn（CO）5 +”，是由Mn（CO）5 Br与AgBF 4或AgOTf在回流丙酮中的反应“原位”制备的。在所有四个复合物的结构，围绕锰原子的环境是轻微扭曲八面体，所造成的κ的受限咬入角的失真3键合的三（吡唑基）甲烷配体。

  DOI：

  10.1016/s0022-328x(02)02043-0

文献信息

• Influences of Changes in Multitopic Tris(pyrazolyl)methane Ligand Topology on Silver(I) Supramolecular Structures
  作者：Daniel L. Reger、Radu F. Semeniuc、Ioan Silaghi-Dumitrescu、Mark D. Smith

  DOI：10.1021/ic034039r

  日期：2003.6.1

  tetrafluoroborate and the ligands 1,2,4,5-C(6)H(2)[CH(2)OCH(2)C(pz)(3)](4) (L1, pz = pyrazolyl ring), o-C(6)H(4)[CH(2)OCH(2)C(pz)(3)](2) (L2), and m-C(6)H(4)[CH(2)OCH(2)C(pz)(3)](2) (L3) yield coordination polymers of the formula (C(6)H(6)(-)(n)[CH(2)OCH(2)C(pz)(3)](n)(AgBF4)(m))( infinity ) (n = 4, m = 2, 1; n = 2, ortho substitution, m = 1, 2; meta substitution, m = 2, 3). In the solid state, L2 molecules

  四氟硼酸银与配体1,2,4,5-C（6）H（2）[CH（2）OCH（2）C（pz）（3）]（4）之间的反应（L1，pz =吡唑基环），oC（6）H（4）[CH（2）OCH（2）C（pz）（3）]（2）（L2）和mC（6）H（4）[CH（2）OCH （2）C（pz）（3）]（2）（L3）生成式（C（6）H（6）（-）（n）[CH（2）OCH（2）C（pz ）（3）]（n）（AgBF4）（m））（无穷大）（n = 4，m = 2，1; n = 2，邻位取代，m = 1，2;元取代，m = 2，3 ）。在固态下，L2分子通过一对CH.pi相互作用而二聚，形成类似于四位配体L1的排列。在1的固态结构中 每个银原子都被kappa（2）键合到两个来自不同配体的三（吡唑基）甲烷单元，其总体结构是由32个原子的大环组成的聚合物，该环是通过从中央不相邻位置键合三（吡唑基）甲烷基团而形成芳烃环上两个相同的银原
• Structurally adaptive multitopic ligands containing tris(pyrazolyl)methane units as supramolecular synthons: manganese carbonyl complexes
  作者：Daniel L Reger、Radu F Semeniuc、Mark D Smith

  DOI：10.1016/s0022-328x(02)02043-0

  日期：2003.1

  The compounds p-C6H4[CH2OCH2C(pz)3]2[Mn(CO)3]2}(BF4)2 (1, pz=pyrazolyl ring), p-C6H4[CH2OCH2C(pz)3]2[Mn(CO)3]2}(OTf)2 (2, OTf−=CF3SO3−), m-C6H4[CH2OCH2C(pz)3]2[Mn(CO)3]2}(BF4)2 (3) and 1,2,4,5-C6H2[CH2OCH2C(pz)3]4[Mn(CO)3]4}(BF4)4 (4) have been prepared by reaction of the respective ligands with ‘Mn(CO)5+’, prepared ‘in situ’ from the reaction of Mn(CO)5Br and AgBF4 or AgOTf in refluxing acetone

  化合物 p -C 6 H 4 [CH 2 OCH 2 C（pz）3 ] 2 [Mn（CO）3 ] 2 }（BF 4）2（1，pz =吡唑基环）， p -C 6 H 4 [CH 2 OCH 2 C（PZ）3 ] 2 [锰（CO）3 ] 2 }（OTF）2（2，光学传递函数- = CF 3 SO 3 - ），米-C 6 H 4 [CH 2 OCH 2 C（pz）3 ] 2 [Mn（CO）3 ] 2 }（BF 4）2（3）和 1,2,4,5 -C 6 H 2 [CH 2 OCH 2 C（pz）3 ] 4 [Mn（CO）3 ] 4 }（BF 4）4（4）是通过各个配体与'Mn（CO）5 +”，是由Mn（CO）5 Br与AgBF 4或AgOTf在回流丙酮中的反应“原位”制备的。在所有四个复合物的结构，围绕锰原子的环境是轻微扭曲八面体，所造成的κ的受限咬入角的失真3键合的三（吡唑基）甲烷配体。
• Supramolecular Structures of Cadmium(II) Coordination Polymers:  A New Class of Ligands Formed by Linking Tripodal Tris(pyrazolyl)methane Units
  作者：Daniel L. Reger、Terri D. Wright、Radu F. Semeniuc、T. Christian Grattan、Mark D. Smith

  DOI：10.1021/ic010574k

  日期：2001.11.1

  The new ligands C6H4[CH2OCH2C(pz)(3)](2) (pz = pyrazolyl ring), 1 (ortho), 2 (meta), and 3 (para), that can potentially bond two or more metal centers were obtained in a single step from the reaction of the appropriate dibromoxylene, 2 equiv of tris-2,2,2- (1-pyrazolyl) ethanol, and excess NaH. Although the arrangement of the tris(pyrazolyl)methane units in the solid-state structures of I and 3 are similar, the orientation of these groups with respect to the phenyl ring are different, with 1 showing a twisted structure and 3 a stepped structure. The reaction of [Cd-2(THF)(5)][BF4](4) with the appropriate ligand yields each of the three coordination polymers of the formula C6H4[CH2OCH2C(pz)(3)](2)Cd}(BF4)(2)}(n), 4 (ortho), 5 (meta), and 6 (para). In the solid-state structures of all three each tris (pyrazolyl) methane unit is tridentate, with each ligand bonded to two different cadmium(II) atoms, forming a coordination polymer containing 6-coordinate, pseudooctahedral cadmium(II) centers. Polymers 4 and 5 form wavelike chains whereas 6 is arranged in a stepped structure similar to the free ligand. The different connecting patterns of each ligand lead to very different supramolecular structures, structures organized by the BF4- groups through weak C-H . . .F hydrogen bonds. Crystallographic information: I is monoclinic, P2(1)/n, a = 16.3157(13) Angstrom, b = 8.5880(6) Angstrom, c = 21.9227(17) Angstrom, alpha = gamma = 90 degrees, 100.134(2)degrees, Z = 4; 3 is monoclinic, P2(1)/n, a = 9.1965(9) Angstrom, b = 12.9185(12) Angstrom, c = 12.7306(12) Angstrom, alpha = gamma = 90 degrees, 104.099(2)degrees, Z = 2; 4 is triclinic, P (1) over bar, a = 10.7877(19) Angstrom, b = 12.582(2) Angstrom, c = 15.409(3) Angstrom, alpha =103.860(4)degrees, beta = 94.123(4) degrees, gamma = 92.573(4)degrees, Z = 2; 6 is monoclinic, C2/c, a = 23.023(3) Angstrom, b = 12.2588(14) Angstrom, c = 18.119(2) Angstrom, alpha = gamma = 90 degrees, beta = 121.281(2)degrees, Z = 4.