C84H75F26N11+6 — CID 160943044
4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium (PubChem CID 160943044) has the molecular formula C84H75F26N11+6 and a molecular weight of 1732.55 g/mol. Its IUPAC name is 4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium.
| Compound Name | 4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium |
|---|---|
| PubChem CID | 160943044 |
| Molecular Formula | C84H75F26N11+6 |
| Molecular Weight | 1732.55 g/mol |
| Exact Mass | 1731.58 |
| IUPAC Name | 4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium |
| SMILES | CCc1c(C)c(C)c2c(F)c(F)c(F)c(C)c2[n+]1C.CCc1c(C)nc2c(F)c(F)c(F)c(C)c2[n+]1C.CCc1c2c(F)c(F)c(F)c(F)c2c(C)n[n+]1C.CCc1c2c(F)c(F)c(F)c(F)c2nc(C)[n+]1C.CCc1c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c2c(C)n[n+]1C.CCc1c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c2nc(C)[n+]1C |
| InChI | InChI=1S/2C16H11F6N2.C15H17F3N.C13H14F3N2.2C12H11F4N2/c1-4-6-7-10(17)8-9(12(19)15(22)14(21)11(8)18)13(20)16(7)23-5(2)24(6)3;1-4-6-8-7(5(2)23-24(6)3)11(17)9-10(12(8)18)14(20)16(22)15(21)13(9)19;1-6-10-7(2)8(3)11-13(17)14(18)12(16)9(4)15(11)19(10)5;1-5-8-7(3)17-12-11(16)10(15)9(14)6(2)13(12)18(8)4;1-4-6-7-8(13)9(14)10(15)11(16)12(7)17-5(2)18(6)3;1-4-6-8-7(5(2)17-18(6)3)9(13)11(15)12(16)10(8)14/h2*4H2,1-3H3;6H2,1-5H3;5H2,1-4H3;2*4H2,1-3H3/q6*+1 |
| InChIKey | OPISSAIXVPCHAF-UHFFFAOYSA-N |
| XLogP | 19.03 |
| TPSA | 87.73 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 121 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1732.55 |
| LogP ≤ 5 | 19.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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