Cobalt tetramethoxyphenylporphyrin CAS#: 28903-71-1; 凯望编码 (ChemWhat Code): 33454
Identification
| 英文名 | Cobalt tetramethoxyphenylporphyrin |
| IUPAC Name | |
| 分子结构 |  |
| CAS编号 | 28903-71-1 |
| EINECS Number | No data available |
| MDL Number | MFCD00010724 |
| Beilstein Registry Number | No data available |
| 别名 | 5,10,15,20-tetrakis(4-pyridyl)porphyrin zinc(II)zinc-5,10,15,20-tetrakis(N-methylpyridinium-4-yl)porphyrin[zinc(II)(5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine)]zinc(II) 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphinezinc 5,10,15,20-tetra(4-pyridinyl)-21H,23H-porphyrin5,10,15,20-tetrakis(4′-pyridyl) zinc(II) porphyrin5,10,15,20-tetrakis(4-pyridinium)porphyrinato zinc |
| 分子式 | C48H36CoN4O4 |
| 分子量 | 791.757 |
| InChI | InChI=1S/C48H36N4O4.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-; |
| InChI Key | QBCIMRXPMLWVML-NHZJRHMYSA-N |
| Canonical SMILES | COc1ccc(cc1)/c/2c\3/nc(/c(c/4\n5/c(c(\c6n/c(c(\c7n(c2cc7)[Co]5)/c8ccc(cc8)OC)/C=C6)/c9ccc(cc9)OC)/cc4)/c1ccc(cc1)OC)C=C3 |
| Patent Information |
| No data available |
Physical Data
| Appearance | Dark violet crystalline solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| Association with compound | vanadium pentoxide xerogel |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 26.84 | 500 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 300 | |
| Spectrum | 1H | 25 | 125 | |
| Spectrum | 13C | 25 | 125 | |
| Spectrum | 1H | d7-N,N-dimethylformamide |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands, Spectrum | ||
| Intensity of IR bands, Bands, Spectrum | potassium bromide | |
| ATR (attenuated total reflectance), Bands | potassium bromide | |
| Spectrum | 25 | |
| Intensity of IR bands, Bands | potassium bromide |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | N,N-dimethyl-formamide | |
| Spectrum | dimethyl sulfoxide | |
| in the presence of additive(s), Band assignment, Spectrum | water | 426 |
| Band assignment, Spectrum | dimethyl sulfoxide | 426 |
Route of Synthesis (ROS)
| Conditions | Yield |
| In N,N-dimethyl-formamide at 50℃; for 18h; Inert atmosphere; | 98% |
| In N,N-dimethyl-formamide at 100℃; for 10h; Schlenk technique; Inert atmosphere; | 95% |
| In N,N-dimethyl-formamide for 2h; Reflux; | 84.7% |
| In N,N-dimethyl-formamide at 20℃; for 120h; | 80% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 682.074 |
| HBA | 8 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 55.92 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Co(II)-Tetramesitylporphyrin (CoTMPP) is a cobalt-containing porphyrin derivative, significant in the fields of porphyrin chemistry and coordination chemistry. In these compounds, the cobalt atom is centrally located within the porphyrin ring, surrounded by four mesityl groups. This unique structure endows CoTMPP with distinct chemical properties and broad application potential. Porphyrins are organic compounds with highly conjugated systems and stable macrocyclic structures. They can form coordination compounds with various metal ions, leading to widespread applications in optics, electronics, catalysis, and other fields. Due to its unique structure, CoTMPP demonstrates significant value in catalysis, medicine, and materials science. Catalyst: CoTMPP is particularly important in the field of catalysis. It can act as a catalyst for various chemical reactions, including oxidation, reduction, and cyclization reactions. Notably, in organic synthesis, CoTMPP can effectively promote certain reactions, enhancing their selectivity and yield. Biomimetic Materials: Due to its structural similarity to natural porphyrin compounds such as hemoglobin and chlorophyll, CoTMPP is used in the development of biomimetic materials. These materials show potential applications in mimicking photosynthesis and oxygen transport. Sensors: Leveraging its ability to specifically interact with various molecules or ions, CoTMPP has been studied as a chemical sensor for detecting specific chemicals or biomarkers in the environment. Electronic and Optical Materials: Thanks to its excellent electronic and optical properties, CoTMPP is also explored for the preparation of organic semiconductors, organic photovoltaic materials, and organic light-emitting diodes (OLEDs). As a functional material, CoTMPP exhibits broad application prospects in many scientific and industrial fields due to its unique chemical and physical properties. With ongoing research, more applications are expected to be developed, contributing to scientific research and technological advancement. |
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