| SpectraBase Compound ID | 5FnTFVRFBCO |
|---|---|
| InChI | InChI=1S/C44H28N4.Cu/c1-5-13-29(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;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;/i1D,2D,3D,4D,5D,7D,9D,11D,13D,15D,17D,19D; |
| InChIKey | RKTYLMNFRDHKIL-VBXVZUJGSA-N |
| Mol Weight | 688.4 g/mol |
| Molecular Formula | C44H162D12CuN4 |
| Exact Mass | 687.236315 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Cud0gTgt2a5 |
|---|---|
| Name | Cut(2,4,6-trideuterio)pp |
| Alternate Name(s) | Copper tetra(2,4,6-trideuterophenyl)porphin |
| CAS Registry Number | 50914-73-3 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C44H16D12CuN4 |
| InChI | InChI=1S/C44H28N4.Cu/c1-5-13-29(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;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;/i1D,2D,3D,4D,5D,7D,9D,11D,13D,15D,17D,19D; |
| InChIKey | RKTYLMNFRDHKIL-VBXVZUJGSA-N |
| Molecular Weight | 688.356 g/mol |
| SMILES | c12[n]3[Cu][n]4c(c(c5nc(c2-c2c(c([2D])c(cc2)[2D])[2D])cc5)-c2ccc(c(c2[2D])[2D])[2D])ccc4c(c2nc(c(c3cc1)-c1ccc(c(c1[2D])[2D])[2D])cc2)-c1ccc(c(c1[2D])[2D])[2D] |
| SPLASH | splash10-000i-0001009000-dd9516922944b8b7b7c5 |
| Source of Spectrum | O-9-79-5 |
| Wiley ID | 1414137 |