5,10,15,20-TETRA-P-TOLYL-21H,23H-PORPHINE CAS#: 14527-51-6; 凯望编码 (ChemWhat Code): 145659
Identification
| 英文名 | 5,10,15,20-TETRA-P-TOLYL-21H,23H-PORPHINE |
| IUPAC Name | 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin |
| 分子结构 |  |
| CAS编号 | 14527-51-6 |
| EINECS Number | No data available |
| MDL Number | MFCD00239499 |
| Beilstein Registry Number | No data available |
| 别名 | 5,10,15,20-tetra(p-tolyl)porphyrin5,10,15,20-tetrakis-(4-methylphenyl)porphyrin5,10,15,20-tetrakis(4-methylphenyl)porphyrin5,10,15,20-tetrakis(p-methylphenyl)porphyrin5,10,15,20-tetra(p-tolyl)-21H,23H-porphine5,10,15,20-tetra(4-methylphenyl)porphyrin5,10,15,20-meso-tetra(p-tolyl) porphyrin |
| 分子式 | C48H38N4 |
| 分子量 | 670.84 |
| InChI | InChI=1S/C48H38N4/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44- |
| InChI Key | SFQNUQLWBBZIOZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)/C/2=C\3/N/C(=C(\C4=N/C(=C(\C5=CC=C(N5)/C(=C/6\N=C2C=C6)/C7=CC=C(C=C7)C)/C8=CC=C(C=C8)C)/C=C4)/C9=CC=C(C=C9)C)/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 |
| Melting Point, °C |
| 300 |
| Density, g·cm-3 | Measurement Temperature, °C | Type (Density) |
| 1.2 | 22.84 | crystallographic |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Association with compound | N,N-dimethyl-formamide | 2,4,6-Trinitrotoluene | |
| Further physical properties of the complex | ethenetetracarbonitrile | ||
| UV/VIS spectrum of the complex | CCl4 | 9.84 – 24.84 | ethenetetracarbonitrile |
| Formation constant of a complex | CCl4 | 9.84 – 24.84 | ethenetetracarbonitrile |
| Formation constant of a complex | CCl4 | 9.84 – 24.84 | ethenetetracarbonitrile |
| UV/VIS spectrum of the complex | CH2Cl2 | 9.84 – 24.84 | |
| UV/VIS spectrum of the complex | CH2Cl2 | phenyltin trichloride |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | |
| Chemical shifts | 1H | chloroform-d1 | 500 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts | 13C | chloroform-d1 | 100 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands, Spectrum | dichloromethane |
| Bands | nujol |
| Bands | potassium bromide |
| ATR (attenuated total reflectance), Bands |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), spectrum |
| spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | N,N-dimethyl-formamide | |
| Spectrum | ethanol | 415 |
| Solvatochromism | ||
| Band assignment, Spectrum | dichloromethane | 417, 515, 553, 598, 646 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With propionic acid In diethyl ether at 60℃; for 0.5h; | 70% |
| Stage #1: pyrrole; 4-methyl-benzaldehyde With Tulsion-63 resin; Triethyl orthoacetate In dichloromethane at 20℃; for 16h; Stage #2: With chloranil In dichloromethane for 2h; Heating; | 68% |
| In propionic acid for 5h; Reflux; | 51% |
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 | |
| 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 |
| 5,10,15,20-TETRA-P-TOLYL-21H,23H-PORPHINE CAS#:14527-51-6 used as the intermediates of porphyrin class of compounds. |
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