C128H185F2N5O20S8 — CID 162188458
9-(7-tert-butylsulfonylheptyl)acridine;3-(7-tert-butylsulfonylheptyl)-2-(2,4-difluorophenoxy)pyridine;5-(7-tert-butylsulfonylheptyl)-3-(furan-2-yl)-1H-pyrazole;2-(7-tert-butylsulfonylheptyl)-4-naphthalen-1-yl-1,3-thiazole;4-(9-tert-butylsulfonylnonyl)-1,2-dimethoxybenzene;dimethyl 4-(7-tert-butylsulfonylheptyl)thiophene-2,3-dicarboxylate (PubChem CID 162188458) has the molecular formula C128H185F2N5O20S8 and a molecular weight of 2408.43 g/mol. Its IUPAC name is 9-(7-tert-butylsulfonylheptyl)acridine;3-(7-tert-butylsulfonylheptyl)-2-(2,4-difluorophenoxy)pyridine;5-(7-tert-butylsulfonylheptyl)-3-(furan-2-yl)-1H-pyrazole;2-(7-tert-butylsulfonylheptyl)-4-naphthalen-1-yl-1,3-thiazole;4-(9-tert-butylsulfonylnonyl)-1,2-dimethoxybenzene;dimethyl 4-(7-tert-butylsulfonylheptyl)thiophene-2,3-dicarboxylate.
| Compound Name | 9-(7-tert-butylsulfonylheptyl)acridine;3-(7-tert-butylsulfonylheptyl)-2-(2,4-difluorophenoxy)pyridine;5-(7-tert-butylsulfonylheptyl)-3-(furan-2-yl)-1H-pyrazole;2-(7-tert-butylsulfonylheptyl)-4-naphthalen-1-yl-1,3-thiazole;4-(9-tert-butylsulfonylnonyl)-1,2-dimethoxybenzene;dimethyl 4-(7-tert-butylsulfonylheptyl)thiophene-2,3-dicarboxylate |
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| PubChem CID | 162188458 |
| Molecular Formula | C128H185F2N5O20S8 |
| Molecular Weight | 2408.43 g/mol |
| Exact Mass | 2406.13 |
| IUPAC Name | 9-(7-tert-butylsulfonylheptyl)acridine;3-(7-tert-butylsulfonylheptyl)-2-(2,4-difluorophenoxy)pyridine;5-(7-tert-butylsulfonylheptyl)-3-(furan-2-yl)-1H-pyrazole;2-(7-tert-butylsulfonylheptyl)-4-naphthalen-1-yl-1,3-thiazole;4-(9-tert-butylsulfonylnonyl)-1,2-dimethoxybenzene;dimethyl 4-(7-tert-butylsulfonylheptyl)thiophene-2,3-dicarboxylate |
| SMILES | CC(C)(C)S(=O)(=O)CCCCCCCc1c2ccccc2nc2ccccc12.CC(C)(C)S(=O)(=O)CCCCCCCc1cc(-c2ccco2)n[nH]1.CC(C)(C)S(=O)(=O)CCCCCCCc1cccnc1Oc1ccc(F)cc1F.CC(C)(C)S(=O)(=O)CCCCCCCc1nc(-c2cccc3ccccc23)cs1.COC(=O)c1scc(CCCCCCCS(=O)(=O)C(C)(C)C)c1C(=O)OC.COc1ccc(CCCCCCCCCS(=O)(=O)C(C)(C)C)cc1OC |
| InChI | InChI=1S/C24H31NO2S2.C24H31NO2S.C22H29F2NO3S.C21H36O4S.C19H30O6S2.C18H28N2O3S/c1-24(2,3)29(26,27)17-10-6-4-5-7-16-23-25-22(18-28-23)21-15-11-13-19-12-8-9-14-20(19)21;1-24(2,3)28(26,27)18-12-6-4-5-7-13-19-20-14-8-10-16-22(20)25-23-17-11-9-15-21(19)23;1-22(2,3)29(26,27)15-8-6-4-5-7-10-17-11-9-14-25-21(17)28-20-13-12-18(23)16-19(20)24;1-21(2,3)26(22,23)16-12-10-8-6-7-9-11-13-18-14-15-19(24-4)20(17-18)25-5;1-19(2,3)27(22,23)12-10-8-6-7-9-11-14-13-26-16(18(21)25-5)15(14)17(20)24-4;1-18(2,3)24(21,22)13-8-6-4-5-7-10-15-14-16(20-19-15)17-11-9-12-23-17/h8-9,11-15,18H,4-7,10,16-17H2,1-3H3;8-11,14-17H,4-7,12-13,18H2,1-3H3;9,11-14,16H,4-8,10,15H2,1-3H3;14-15,17H,6-13,16H2,1-5H3;13H,6-12H2,1-5H3;9,11-12,14H,4-8,10,13H2,1-3H3,(H,19,20) |
| InChIKey | ZPYZQLVFOUSQOP-UHFFFAOYSA-N |
| XLogP | 32.22 |
| TPSA | 365.62 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 163 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2408.43 |
| LogP ≤ 5 | 32.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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