[TiCl2(η5-C5H5)(η5-C5H4C(Me)2(CH2)BC8H14)] | 1171249-32-3

• 英文名称: [TiCl2(η5-C5H5)(η5-C5H4C(Me)2(CH2)BC8H14)]
• CAS: 1171249-32-3
• 化学式: C₂₅H₃₇BCl₂Ti
• 分子量: 467.166
• InChiKey: COTBQDSEDPQEOJ-NPDLOZDZSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  [TiCl2(η5-C5H5)(η5-C5H4C(Me)2CH2CH2CHCH2)] 、 9-硼双环[3.3.1]壬烷 以 四氢呋喃 为溶剂， 以88%的产率得到[TiCl2(η5-C5H5)(η5-C5H4C(Me)2(CH2)BC8H14)]
  参考文献：
  名称：

  Anticancer drugs based on alkenyl and boryl substituted titanocene complexes

  摘要：

  The alkenyl-substituted titanocene complex [Ti(eta(5)-C5H5)(eta(5)-C5H4{CMe2(CH2CH2CH=CH2)})Cl-2] (1) has been synthesized and characterized using traditional methods. The reaction of 1 with 9-BBN gave the boryl substituted complex[Ti(eta(5)-C5H5)(eta(5)-C5H4{CMe2(CH2CH2CH2CH2BC8H14)})Cl-2] (2). The cytotoxic activity of 1 and 2 was tested against tumour cell lines human adenocarcinoma HeLa, human myelogenous leukemia K562, human malignant melanoma Fem-x, human breast carcinoma MDA-MB-361 and normal immunocompetent cells peripheral blood mononuclear cells PBMC and compared with those of the reference complexes [Ti(eta(5)-C5H5)(2)Cl-2] (R1), [Ti(eta(5)-C5H4Me)(2)Cl-2](R-2) and [Ti(eta(5)-C5H5)(eta(5)-C5H4SiMe3)Cl-2] (R3). Complex 1 showed higher cytotoxic activities on HeLa, Fem-x and K562 (IC50 values from 96.6 +/- 3.4 to 149.2 +/- 2.9 mu M) than the reference complexes R1, R2 and R3 which presented IC50 values from 173.3 +/- 6.0 to > 200 mu M. On the other hand, boryl substituted complex 2, present slightly lower cytotoxic activities than 1 on HeLa, Fem-x and K562 (IC50 values from 155.6 +/- 5.5 to 167.9 +/- 4.2 mu M). However, 2 was the most active of the studied complexes against MDA-MB-361 (IC50 value of 161.1 +/- 0.1 mu M). Structural studies based on DFT calculations of 1 and 2 have also been carried out in order to gain a possible insight into the relationship between metal complex structure and cytotoxicity. (c) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.01.054