C139H133F3N22S — CID 159857686
2-tert-butyl-5-(1-phenylimidazol-2-yl)pyrimidine;1-cyclohexyl-2-(3-phenylphenyl)benzimidazole;5-(1-cyclopentylimidazol-2-yl)-2-(trifluoromethyl)pyrimidine;2-(3-isocyanophenyl)-1-(2,4,6-trimethylphenyl)imidazole;1-(2-methylphenyl)-2-phenylimidazole;2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)imidazole;2-phenyl-1-thiophen-3-ylimidazole;2-[2-(4-propan-2-ylphenyl)imidazol-1-yl]pyridine (PubChem CID 159857686) has the molecular formula C139H133F3N22S and a molecular weight of 2200.81 g/mol. Its IUPAC name is 2-tert-butyl-5-(1-phenylimidazol-2-yl)pyrimidine;1-cyclohexyl-2-(3-phenylphenyl)benzimidazole;5-(1-cyclopentylimidazol-2-yl)-2-(trifluoromethyl)pyrimidine;2-(3-isocyanophenyl)-1-(2,4,6-trimethylphenyl)imidazole;1-(2-methylphenyl)-2-phenylimidazole;2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)imidazole;2-phenyl-1-thiophen-3-ylimidazole;2-[2-(4-propan-2-ylphenyl)imidazol-1-yl]pyridine.
| Compound Name | 2-tert-butyl-5-(1-phenylimidazol-2-yl)pyrimidine;1-cyclohexyl-2-(3-phenylphenyl)benzimidazole;5-(1-cyclopentylimidazol-2-yl)-2-(trifluoromethyl)pyrimidine;2-(3-isocyanophenyl)-1-(2,4,6-trimethylphenyl)imidazole;1-(2-methylphenyl)-2-phenylimidazole;2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)imidazole;2-phenyl-1-thiophen-3-ylimidazole;2-[2-(4-propan-2-ylphenyl)imidazol-1-yl]pyridine |
|---|---|
| PubChem CID | 159857686 |
| Molecular Formula | C139H133F3N22S |
| Molecular Weight | 2200.81 g/mol |
| Exact Mass | 2199.08 |
| IUPAC Name | 2-tert-butyl-5-(1-phenylimidazol-2-yl)pyrimidine;1-cyclohexyl-2-(3-phenylphenyl)benzimidazole;5-(1-cyclopentylimidazol-2-yl)-2-(trifluoromethyl)pyrimidine;2-(3-isocyanophenyl)-1-(2,4,6-trimethylphenyl)imidazole;1-(2-methylphenyl)-2-phenylimidazole;2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)imidazole;2-phenyl-1-thiophen-3-ylimidazole;2-[2-(4-propan-2-ylphenyl)imidazol-1-yl]pyridine |
| SMILES | CC(C)(C)c1ncc(-c2nccn2-c2ccccc2)cn1.CC(C)c1ccc(-c2nccn2-c2ccccn2)cc1.Cc1cccc(-c2nccn2-c2ccc(C(C)C)cc2)c1.Cc1ccccc1-n1ccnc1-c1ccccc1.FC(F)(F)c1ncc(-c2nccn2C2CCCC2)cn1.[C-]#[N+]c1cccc(-c2nccn2-c2c(C)cc(C)cc2C)c1.c1ccc(-c2cccc(-c3nc4ccccc4n3C3CCCCC3)c2)cc1.c1ccc(-c2nccn2-c2ccsc2)cc1 |
| InChI | InChI=1S/C25H24N2.C19H17N3.C19H20N2.C17H18N4.C17H17N3.C16H14N2.C13H13F3N4.C13H10N2S/c1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;1-13-10-14(2)18(15(3)11-13)22-9-8-21-19(22)16-6-5-7-17(12-16)20-4;1-14(2)16-7-9-18(10-8-16)21-12-11-20-19(21)17-6-4-5-15(3)13-17;1-17(2,3)16-19-11-13(12-20-16)15-18-9-10-21(15)14-7-5-4-6-8-14;1-13(2)14-6-8-15(9-7-14)17-19-11-12-20(17)16-5-3-4-10-18-16;1-13-7-5-6-10-15(13)18-12-11-17-16(18)14-8-3-2-4-9-14;14-13(15,16)12-18-7-9(8-19-12)11-17-5-6-20(11)10-3-1-2-4-10;1-2-4-11(5-3-1)13-14-7-8-15(13)12-6-9-16-10-12/h1,3-4,7-13,16-18,22H,2,5-6,14-15H2;5-12H,1-3H3;4-14H,1-3H3;4-12H,1-3H3;3-13H,1-2H3;2-12H,1H3;5-8,10H,1-4H2;1-10H |
| InChIKey | NQSUBXVVAUESRF-UHFFFAOYSA-N |
| XLogP | 35.47 |
| TPSA | 211.37 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 165 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2200.81 |
| LogP ≤ 5 | 35.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|