IRON (III) MESO-TETRAPHENYLPORPHINE-MU-OXO DIMER CAS#: 12582-61-5; ChemWhat Code: 131854
Identification
| Product Name | IRON (III) MESO-TETRAPHENYLPORPHINE-MU-OXO DIMER |
| IUPAC Name | iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide;hydrate |
| Molecular Structure |  |
| CAS Registry Number | 12582-61-5 |
| Synonyms | 12582-61-5 IRON (III) MESO-TETRAPHENYLPORPHINE-MU-OXO DIMER Iron(III) meso-tetraphenylporphine-mu-oxo dimer Meso-5,10,15,20-Tetraphenyl-21H,23H-porphineironu-oxodimer iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide;hydrate MFCD00058898 AKOS015911269 Iron,m-oxobis[5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-kn21,kn22,kn23,kn24]di- 2,7,12,17-tetraphenyl-22-({2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1(3),?.1(1)(3),(1)?.0?,(2)(3).0(1)?,(2)(1)]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-yl}oxy)-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1(3),?.1(1)(3),(1)?.0?,(2)(3).0(1)?,(2)(1)]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene |
| Molecular Formula | C88H58Fe2N8O |
| Molecular Weight | 1355.1 |
| InChI | InChI=1S/2C44H28N4.2Fe.H2O/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;;/h2*1-28H;;;1H2/q2*-2;2*+2 |
| InChI Key | JTFKJCUSDKAMIA-UHFFFAOYSA-N |
| Isomeric SMILES | C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.O.[Fe+2].[Fe+2] |
Physical Data
| Appearance | Purple powder |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| 1H | dichloromethane-d2 | |||
| 1H | C6D5CD3=toluene-d8 | 25 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | KBr |
| Bands | not given |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum, Band assignment | methylene chloride=methylene dichloride | 340 nm – 760 nm | 258 |
| Band assignment | not given | 410 | |
| Spectrum | methylene chloride=methylene dichloride | 250 nm – 2000 nm | |
| pyridine | 410 nm – 614 nm | ||
| dichloroethane=1,2-dichloroethane | 407 nm – 613 nm | ||
| Spectrum | benzene | 450 nm – 710 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| In dichloromethane for 0.75h; Inert atmosphere; Experimental Procedure (TPP)Fe(OC(=O)CCl<sub>3</sub> (1) To a CH2Cl2 solution (15 mL) of [(TPP)Fe]2(μ-O) (0.033 g, 0.024 mmol) was added trichloroacetic acid (0.010 g, 0.06 mmol). The mixture was stirred for 45 min, during which time the color of the solution changed from green to brown. The solvent was reduced to ∼3 mL and hexane (10 mL) was added. The solution was slowly concentrated under reduced pressure until precipitation of the product occurred. The dark brown precipitate was collected by filtration, washed with hexane (2 × 15 mL), and dried in vacuo to give (TPP)Fe(OC(=O)CCl3) (0.020 g, 0.024 mmol, 50% isolated yield). Slow evaporation of a CH2Cl2/cyclohexane (1:1 ratio; 4 mL) solution of the product at room temperature gave suitable crystals for X-ray diffraction studies. IR (CH2Cl2, cm-1): υOCO(asym) = 1704. IR (KBr, cm-1): υOCO(asym) = 1709. UV-vis (λ (relative ε, mM-1cm-1), 2 × 10-5 M in CH2Cl2): 411 (138), 509 (14), 571 (8), 681 (4) nm. | 50% |
| In benzene Kinetics; byproducts: H2O; Fe-complex dimer thermostatization at 298.15+/-0.05 K, trichloracetic acid addn.; monitoring by UV/VIS spectroscopy; |
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 | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 1353.16 |
| logP | |
| HBA | 9 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 9.23 |
| Rotatable Bond (RotB) | 10 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Iron(III) meso-tetraphenylporphine-mu-oxo dimer CAS 12582-61-5 are widely used to catalyze the oxidation reactions of organic molecules. |
Buy Reagent | |
| No reagent supplier? | Send quick inquiry to ChemWhat |
| Want to be listed here as a reagent supplier? (Paid service) | Click here to contact ChemWhat |
Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
| Want to be listed as an approved manufacturer (Requires approvement)? | Please download and fill out this form and send back to approved-manufacturers@chemwhat.com |
Contact Us for Other Help | |
| Contact us for other information or services | Click here to contact ChemWhat |