meso-Tetra(4-carboxyphenyl)porphine CAS#: 14609-54-2; ChemWhat Code: 43269
Identification
| Product Name | meso-Tetra(4-carboxyphenyl)porphine |
| IUPAC Name | 4-[10,15,20-tris(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid |
| Molecular Structure |  |
| CAS Registry Number | 14609-54-2 |
| EINECS Number | No data available |
| MDL Number | MFCD00064860 |
| Beilstein Registry Number | No data available |
| Synonyms | tetrakis(4-carboxyphenyl)porphyrin5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin4-[(1,4′,9′′,15′′′)-10,15,20-tris(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid4,4’,4’’,4’’’-(porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid)4,4′,4′′,4′′′-(Porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid)meso-tetraphenylporphine-4,4’,4’’,4’’’-tetracarboxylic acid4,4′,4″,4′′′-(porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid) |
| Molecular Formula | C48H30N4O8 |
| Molecular Weight | 790.77 |
| InChI | InChI=1S/C48H30N4O8/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/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- |
| InChI Key | HHDUMDVQUCBCEY-LWQDQPMZSA-N |
| Canonical SMILES | c1c(ccc(c1)C(=O)O)/c/2c\3/nc(/c(c/4\[nH]/c(c(\c5n/c(c(\c6[nH]c2cc6)/c7ccc(cc7)C(=O)O)/C=C5)/c8ccc(cc8)C(=O)O)/cc4)/c9ccc(cc9)C(=O)O)C=C3 |
| 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 |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| Association with compound | graphene oxide |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 |
| Spectrum | 1H | ||
| COSY (Correlation Spectroscopy), Spectrum | 1H, 1H | dimethylsulfoxide-d6 | |
| Spectrum | 1H | ethanol-d6, HNO3 | 500 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands, Spectrum | |
| Intensity of IR bands, Bands, Spectrum | potassium bromide |
| ATR (attenuated total reflectance), Bands | potassium bromide |
| Spectrum | potassium bromide |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| fast atom bombardment (FAB), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | N,N-dimethyl-formamide | |
| Spectrum | dimethyl sulfoxide | |
| Spectrum | water | |
| Spectrum | N,N-dimethyl-formamide | 420, 515, 561, 596, 648 |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: pyrrole; 4-Carboxybenzaldehyde In N,N-dimethyl-formamide at 100℃; for 0.166667h; Inert atmosphere; Stage #2: With toluene-4-sulfonic acid In N,N-dimethyl-formamide at 150℃; for 1h; Inert atmosphere; | 75% |
| In propionic acid for 2h; Reflux; | 55% |
| With propionic acid at 20℃; for 2h; Reflux; | 55% |
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 | 790.788 |
| logP | 10.152 |
| HBA | 12 |
| HBD | 6 |
| Matching Lipinski Rules | 0 |
| Veber rules component | |
| Polar Surface Area (PSA) | 206.56 |
| Rotatable Bond (RotB) | 8 |
| Matching Veber Rules | 1 |
| Use Pattern |
| meso-Tetra(4-carboxyphenyl)porphine CAS#: 14609-54-2 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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