POH
Summary
| Name: | (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin |
| Synonyms: | TMPyP4 |
| Formula: | C44 H38 N8 |
| Formal charge: | 4 |
| Formula weight: | 678.826 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium) |
| OpenEye OEToolkits | 1.7.2 | (5Z,10Z,14Z,19Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n5c6c(c1nc(cc1)c(c2cc[n+](cc2)C)c3nc(C=C3)c(c4cc[n+](cc4)C)c8ccc(c(c5C=C6)c7cc[n+](cc7)C)n8)c9cc[n+](cc9)C |
| InChI | InChI | 1.03 | InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- |
| InChIKey | InChI | 1.03 | ABCGFHPGHXSVKI-LWQDQPMZSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[n+]1ccc(cc1)c2c3[nH]c(cc3)c(c4cc[n+](C)cc4)c5ccc(n5)c(c6[nH]c(cc6)c(c7cc[n+](C)cc7)c8ccc2n8)c9cc[n+](C)cc9 |
| SMILES | CACTVS | 3.370 | C[n+]1ccc(cc1)c2c3[nH]c(cc3)c(c4cc[n+](C)cc4)c5ccc(n5)c(c6[nH]c(cc6)c(c7cc[n+](C)cc7)c8ccc2n8)c9cc[n+](C)cc9 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[n+]1ccc(cc1)/c/2c\3/nc(/c(c/4\[nH]/c(c(\c5n/c(c(\c6[nH]c2cc6)/c7cc[n+](cc7)C)/C=C5)/c8cc[n+](cc8)C)/cc4)/c9cc[n+](cc9)C)C=C3 |
| SMILES | OpenEye OEToolkits | 1.7.2 | C[n+]1ccc(cc1)c2c3ccc([nH]3)c(c4nc(c(c5ccc([nH]5)c(c6nc2C=C6)c7cc[n+](cc7)C)c8cc[n+](cc8)C)C=C4)c9cc[n+](cc9)C |
