C168H222Cl2F3N13O12S3 — CID 161048125
1-benzylsulfonyl-2-tert-butylindole;2-[5-tert-butyl-3-(1-methylpyrazol-4-yl)indazol-1-yl]ethanol;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;methyl 3-tert-butyl-1-methylindole-6-carboxylate;4-methylpent-2-ynylbenzene;1-methylsulfonyl-4-propan-2-ylpyrazole;4-propan-2-ylbenzamide;2-(4-propan-2-ylphenyl)propan-2-ol (PubChem CID 161048125) has the molecular formula C168H222Cl2F3N13O12S3 and a molecular weight of 2839.80 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-tert-butylindole;2-[5-tert-butyl-3-(1-methylpyrazol-4-yl)indazol-1-yl]ethanol;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;methyl 3-tert-butyl-1-methylindole-6-carboxylate;4-methylpent-2-ynylbenzene;1-methylsulfonyl-4-propan-2-ylpyrazole;4-propan-2-ylbenzamide;2-(4-propan-2-ylphenyl)propan-2-ol.
| Compound Name | 1-benzylsulfonyl-2-tert-butylindole;2-[5-tert-butyl-3-(1-methylpyrazol-4-yl)indazol-1-yl]ethanol;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;methyl 3-tert-butyl-1-methylindole-6-carboxylate;4-methylpent-2-ynylbenzene;1-methylsulfonyl-4-propan-2-ylpyrazole;4-propan-2-ylbenzamide;2-(4-propan-2-ylphenyl)propan-2-ol |
|---|---|
| PubChem CID | 161048125 |
| Molecular Formula | C168H222Cl2F3N13O12S3 |
| Molecular Weight | 2839.80 g/mol |
| Exact Mass | 2836.57 |
| IUPAC Name | 1-benzylsulfonyl-2-tert-butylindole;2-[5-tert-butyl-3-(1-methylpyrazol-4-yl)indazol-1-yl]ethanol;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;methyl 3-tert-butyl-1-methylindole-6-carboxylate;4-methylpent-2-ynylbenzene;1-methylsulfonyl-4-propan-2-ylpyrazole;4-propan-2-ylbenzamide;2-(4-propan-2-ylphenyl)propan-2-ol |
| SMILES | C/C(=C(\F)C(C)(C)C)c1ccc(C#N)cc1.CC(C)(C)C#CC1CCCCC1.CC(C)(C)C=Cc1ccccc1S(N)(=O)=O.CC(C)(C)c1cc2ccccc2n1S(=O)(=O)Cc1ccccc1.CC(C)(C)c1ccc(N)nc1.CC(C)C#CCc1ccccc1.CC(C)c1ccc(C(C)(C)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cnn(S(C)(=O)=O)c1.COC(=O)c1ccc2c(C(C)(C)C)cn(C)c2c1.COc1ccc(F)cc1C(C)C.Cc1c(Cl)cccc1C(C)C.Cn1cc(-c2nn(CCO)c3ccc(C(C)(C)C)cc23)cn1 |
| InChI | InChI=1S/C19H21NO2S.C17H22N4O.C15H19NO2.C14H16FN.C12H17NO2S.C12H18O.C12H20.C12H14.C10H13Cl.C10H13FO.C10H13NO.C9H10ClF.C9H14N2.C7H12N2O2S/c1-19(2,3)18-13-16-11-7-8-12-17(16)20(18)23(21,22)14-15-9-5-4-6-10-15;1-17(2,3)13-5-6-15-14(9-13)16(19-21(15)7-8-22)12-10-18-20(4)11-12;1-15(2,3)12-9-16(4)13-8-10(14(17)18-5)6-7-11(12)13;1-10(13(15)14(2,3)4)12-7-5-11(9-16)6-8-12;1-12(2,3)9-8-10-6-4-5-7-11(10)16(13,14)15;1-9(2)10-5-7-11(8-6-10)12(3,4)13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2)7-6-10-12-8-4-3-5-9-12;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)9-6-8(11)4-5-10(9)12-3;1-7(2)8-3-5-9(6-4-8)10(11)12;1-6(2)7-3-4-9(11)8(10)5-7;1-9(2,3)7-4-5-8(10)11-6-7;1-6(2)7-4-8-9(5-7)12(3,10)11/h4-13H,14H2,1-3H3;5-6,9-11,22H,7-8H2,1-4H3;6-9H,1-5H3;5-8H,1-4H3;4-9H,1-3H3,(H2,13,14,15);5-9,13H,1-4H3;11H,4-8H2,1-3H3;3-5,8-9,11H,10H2,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-7H,1-2H3,(H2,11,12);3-6H,1-2H3;4-6H,1-3H3,(H2,10,11);4-6H,1-3H3/b;;;13-10+;;;;;;;;;; |
| InChIKey | UBTRUJXEFWMRCS-UTHOFIQRSA-N |
| XLogP | 41.56 |
| TPSA | 373.54 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 201 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2839.80 |
| LogP ≤ 5 | 41.56 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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