C105H86F16N8O2+4 — CID 160816650
1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol (PubChem CID 160816650) has the molecular formula C105H86F16N8O2+4 and a molecular weight of 1795.86 g/mol. Its IUPAC name is 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol.
| Compound Name | 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol |
|---|---|
| PubChem CID | 160816650 |
| Molecular Formula | C105H86F16N8O2+4 |
| Molecular Weight | 1795.86 g/mol |
| Exact Mass | 1794.66 |
| IUPAC Name | 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol |
| SMILES | COc1ccccc1-c1nc(-c2ccccc2)c(C)[n+](C)c1-c1c(C)cccc1CO.Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2c(F)c(F)c(F)c(F)c2F)c(C)[n+]1C.Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c(C)[n+]1C.Cc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)c(C)[n+](C)c2-c2ccc(C(F)(F)F)cc2C)cc1 |
| InChI | InChI=1S/C28H23F6N2.C27H27N2O2.C25H16F7N2.C25H20F3N2/c1-16-5-7-20(8-6-16)25-26(23-14-13-22(15-17(23)2)28(32,33)34)36(4)18(3)24(35-25)19-9-11-21(12-10-19)27(29,30)31;1-18-11-10-14-21(17-30)24(18)27-26(22-15-8-9-16-23(22)31-4)28-25(19(2)29(27)3)20-12-6-5-7-13-20;1-11-10-15(27)8-9-16(11)25-24(13-4-6-14(26)7-5-13)33-23(12(2)34(25)3)17-18(28)20(30)22(32)21(31)19(17)29;1-15-14-21(28)12-13-22(15)25-24(18-6-10-20(27)11-7-18)29-23(16(2)30(25)3)17-4-8-19(26)9-5-17/h5-15H,1-4H3;5-16,30H,17H2,1-4H3;4-10H,1-3H3;4-14H,1-3H3/q4*+1 |
| InChIKey | KSCBEJJRQLMQFH-UHFFFAOYSA-N |
| XLogP | 25.33 |
| TPSA | 96.54 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 131 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1795.86 |
| LogP ≤ 5 | 25.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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