meso-Tetra(4-carboxyphenyl)porphine-Ni(II) CAS#: 41699-92-7; ChemWhat Code: 1405945
Identification
| Product Name | meso-Tetra(4-carboxyphenyl)porphine-Ni(II) |
| IUPAC Name | hydron;nickel(2+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate |
| Molecular Structure |  |
| CAS Registry Number | 41699-92-7 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | (SP-4-1)-Nickelate(4-), [[4,4′,4”,4”’-(21H,23H-porphine-5,10,15,20-tetrayl-|EN21,|EN22,|EN23,|EN24)tetrakis[benzoato]](6-)]-, tetrahydrogen; nickelous;hydron;4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate; hydron;nickel(2+);4-[10,15,20-tris(4-carboxylatophenyl)-5-porphyrin-22,24-diidyl]benzoate; hydron;nickel(2+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate; nickelous;hydron;4-[10,15,20-tris(4-carboxylatophenyl)porphine-22,24-diid-5-yl]benzoate |
| Molecular Formula | C48H28N4NiO8 |
| Molecular Weight | 847.4 |
| InChI | InChI=1S/C48H30N4O8.Ni/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2 |
| InChI Key | KRJLBWKAYPGJOF-UHFFFAOYSA-L |
| Canonical SMILES | [H+].[H+].[H+].[H+].C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)[O-])C8=CC=C(C=C8)C(=O)[O-])C=C4)C9=CC=C(C=C9)C(=O)[O-])[N-]3)C(=O)[O-].[Ni+2] |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
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 |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
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 | |
| Molecular Weight | 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 |
| meso-Tetra(4-carboxyphenyl)porphine-Ni(II) CAS#: 41699-92-7 used as the intermediates of porphyrin class of compounds. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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