C128H80Cu3N20Na4O12S4Zn — CID 157415626
tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methanesulfonate;oxidoperoxysulfanylmethane;porphyrin-22,24-diide (PubChem CID 157415626) has the molecular formula C128H80Cu3N20Na4O12S4Zn and a molecular weight of 2566.43 g/mol. Its IUPAC name is tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methanesulfonate;oxidoperoxysulfanylmethane;porphyrin-22,24-diide.
| Compound Name | tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methanesulfonate;oxidoperoxysulfanylmethane;porphyrin-22,24-diide |
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| PubChem CID | 157415626 |
| Molecular Formula | C128H80Cu3N20Na4O12S4Zn |
| Molecular Weight | 2566.43 g/mol |
| Exact Mass | 2561.19 |
| IUPAC Name | tricopper;tetrasodium;zinc;bis(37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methanesulfonate;oxidoperoxysulfanylmethane;porphyrin-22,24-diide |
| SMILES | C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOO[O-].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Zn+2].c1ccc2c(c1)-c1cc3[n-]c(cc4nc(cc5[n-]c(cc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31.c1ccc2c(c1)-c1cc3[n-]c(cc4nc(cc5[n-]c(cc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 |
| InChI | InChI=1S/2C36H20N4.C32H16N8.C20H12N4.4CH4O3S.3Cu.4Na.Zn/c2*1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;3*1-5(2,3)4;1-5-4-3-2;;;;;;;;/h2*1-20H;1-16H;1-12H;3*1H3,(H,2,3,4);2H,1H3;;;;;;;;/q4*-2;;;;;3*+2;4*+1;+2/p-4/b2*29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;;;;;;;; |
| InChIKey | BOURJROTLGQKCP-IXYGHQRGSA-J |
| XLogP | 12.11 |
| TPSA | 480.60 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 172 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2566.43 |
| LogP ≤ 5 | 12.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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