![Dimethyl 3,8-bis[(trans)-3'-dimethylamino-1'-propen]-(deuterio)porphyrin-dicarboxylate](/api/spectrum/GCUICwOaEnk/structure.png?h=300&w=458 "Dimethyl 3,8-bis[(trans)-3'-dimethylamino-1'-propen]-(deuterio)porphyrin-dicarboxylate")
| SpectraBase Compound ID | 7ZRPK6FSkTW |
|---|---|
| InChI | InChI=1S/C42H52N6O4/c1-25-29(13-11-19-47(5)6)37-22-35-26(2)30(14-12-20-48(7)8)38(45-35)23-36-28(4)32(16-18-42(50)52-10)40(46-36)24-39-31(15-17-41(49)51-9)27(3)34(44-39)21-33(25)43-37/h11-14,21-24,43,46H,15-20H2,1-10H3/b13-11+,14-12+,33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-/i/hD |
| InChIKey | SKHODFCJHHLMII-PYRFRHQYSA-N |
| Mol Weight | 705.9 g/mol |
| Molecular Formula | C42H51DN6O4 |
| Exact Mass | 705.411281 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GCUICwOaEnk |
|---|---|
| Name | Dimethyl 3,8-bis[(trans)-3'-dimethylamino-1'-propen]-(deuterio)porphyrin-dicarboxylate |
| CAS Registry Number | 138782-55-5 |
| Comments | Removed - expert review: contamination (acetone)) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C42H51DN6O4 |
| InChI | InChI=1S/C42H52N6O4/c1-25-29(13-11-19-47(5)6)37-22-35-26(2)30(14-12-20-48(7)8)38(45-35)23-36-28(4)32(16-18-42(50)52-10)40(46-36)24-39-31(15-17-41(49)51-9)27(3)34(44-39)21-33(25)43-37/h11-14,21-24,43,46H,15-20H2,1-10H3/b13-11+,14-12+,33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-/i/hD |
| InChIKey | SKHODFCJHHLMII-PYRFRHQYSA-N |
| Molecular Weight | 705.922 g/mol |
| SMILES | [nH]1c2cc3nc(cc4[n](c(cc5nc(cc1c(c2C)\C=C\CN(C)C)c(c5\C=C\CN(C)C)C)c(c4CCC(=O)OC)C)[D])c(c3C)CCC(=O)OC |
| SPLASH | splash10-0a4i-9000000000-60c38ad99943e5b79d8f |
| Source of Spectrum | U-1992-572-9 |
| Wiley ID | 764126 |