5,10,15,20-TETRA(4-PYRIDYL)-21H,23H-PORPHINE CAS#: 16834-13-2; ChemWhat Code: 71601
Identification
| Product Name | 5,10,15,20-TETRA(4-PYRIDYL)-21H,23H-PORPHINE |
| IUPAC Name | meso-Tetra(4-pyridyl)porphine |
| Molecular Structure |  |
| CAS Registry Number | 16834-13-2 |
| EINECS Number | 240-858-5 |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine5,10,15,20-tetra(pyridin-4-yl)-21H,23H-porphyrinα,β,γ,δ-tetrapyridylporphine1.3. 5,10,15, 20-tetra(4-pyridyl)-21H,23H-porphyrin5,10,15,20-tetrakis(pyridin-4-yl)-21H,23H-porphine5,10,15,20-tetrakis(4-pyridyl)-21H,23H-porphyrin5,10,15,20-tetrakis(4-pyridyl)-21H,23H-porphine |
| Molecular Formula | C40H24N8 |
| Molecular Weight | 616.672 |
| InChI | InChI=1S/C40H24N8/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25/h1-24H/b37-29-,37-31?,38-30?,38-32-,39-33-,39-35?,40-34?,40-36- |
| InChI Key | BWSWKIKSPYAKAP-SNSPGWSPSA-N |
| Canonical SMILES | c1cc2c(c3ccc(n3)c(c4ccc(n4)c(c5ccc(n5)c(c1n2)c6ccncc6)c7ccncc7)c8ccncc8)c9ccncc9 |
| 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 | 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 | chloroform-d1 | 400 | |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Spectrum | 1H | water-d2 | ||
| Spectrum | 1H | chloroform-d1, d(4)-methanol | 24.84 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands, Spectrum | chloroform |
| Intensity of IR bands, Bands, Spectrum | potassium bromide |
| ATR (attenuated total reflectance), Bands | |
| Spectrum | KBr |
| 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), time-of-flight mass spectra (TOFMS), spectrum |
| electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | dichloromethane | |
| Spectrum | chloroform | |
| Spectrum | N,N-dimethyl-formamide | 419 |
| dimethyl sulfoxide, aq. phosphate buffer | 409 |
Route of Synthesis (ROS)
| Conditions | Yield |
| In N,N-dimethyl-formamide at 140℃; for 3h; | 100% |
| In N,N-dimethyl-formamide for 1h; Heating; | 98% |
| In N,N-dimethyl-formamide for 1h; Heating; | 82% |
Safety and Hazards
| Pictogram |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.44%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 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 | 618.7 |
| logP | 6.684 |
| HBA | 8 |
| HBD | 2 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 108.92 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 5,10,15,20-TETRA(4-PYRIDYL)-21H,23H-PORPHINE CAS#: 16834-13-2 used as the intermediates of porphyrin class of compounds. |
| Visualization of arteriosclerosis |
| Diagnostic of arteriosclerosis |
| Treatment of arteriosclerosis |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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