C174H241ClN14O13S3 — CID 160752329
4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;5-tert-butyl-1-methylsulfonylindazole;[(E)-2,3-dimethylbut-1-enyl]benzene;3-methyl-1-(1-methylindazol-3-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;[(1S)-1-propan-2-yloxyethyl]benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine;1-propan-2-yl-4-propan-2-yloxybenzene (PubChem CID 160752329) has the molecular formula C174H241ClN14O13S3 and a molecular weight of 2868.58 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;5-tert-butyl-1-methylsulfonylindazole;[(E)-2,3-dimethylbut-1-enyl]benzene;3-methyl-1-(1-methylindazol-3-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;[(1S)-1-propan-2-yloxyethyl]benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine;1-propan-2-yl-4-propan-2-yloxybenzene.
| Compound Name | 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;5-tert-butyl-1-methylsulfonylindazole;[(E)-2,3-dimethylbut-1-enyl]benzene;3-methyl-1-(1-methylindazol-3-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;[(1S)-1-propan-2-yloxyethyl]benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine;1-propan-2-yl-4-propan-2-yloxybenzene |
|---|---|
| PubChem CID | 160752329 |
| Molecular Formula | C174H241ClN14O13S3 |
| Molecular Weight | 2868.58 g/mol |
| Exact Mass | 2865.75 |
| IUPAC Name | 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;5-tert-butyl-1-methylsulfonylindazole;[(E)-2,3-dimethylbut-1-enyl]benzene;3-methyl-1-(1-methylindazol-3-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;[(1S)-1-propan-2-yloxyethyl]benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine;1-propan-2-yl-4-propan-2-yloxybenzene |
| SMILES | C/C(=C\c1ccccc1)C(C)C.CC(C)(C)c1ccc2c(cnn2S(C)(=O)=O)c1.CC(C)(C)c1cccc(CCS(C)(=O)=O)c1.CC(C)C(=O)Cc1nn(C)c2ccccc12.CC(C)C(=O)Nc1cccc(OC2COC2)c1.CC(C)O[C@@H](C)c1ccccc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(CNS(C)(=O)=O)cc1.CC(C)c1cccc(N2CCOCC2)c1.CCn1c(C(C)(C)C)cc2ccccc21.CN(C)c1cccc(C(C)(C)C)c1.Cc1c(C(C)(C)C)cnn1-c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cn1nc(C#N)c2cc(C(C)(C)C)ccc21 |
| InChI | InChI=1S/C14H18N2.C14H19N.C13H15N3.C13H16N2O.C13H17NO3.C13H19NO.C13H20O2S.C12H16N2O2S.C12H19N.C12H18O.C12H16.C11H15Cl.C11H17NO2S.C11H16O/c1-11-13(14(2,3)4)10-15-16(11)12-8-6-5-7-9-12;1-5-15-12-9-7-6-8-11(12)10-13(15)14(2,3)4;1-13(2,3)9-5-6-12-10(7-9)11(8-14)15-16(12)4;1-9(2)13(16)8-11-10-6-4-5-7-12(10)15(3)14-11;1-9(2)13(15)14-10-4-3-5-11(6-10)17-12-7-16-8-12;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-13(2,3)12-7-5-6-11(10-12)8-9-16(4,14)15;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)17(4,15)16;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-10(2)11(3)9-12-7-5-4-6-8-12;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9(2)11-6-4-10(5-7-11)8-12-15(3,13)14;1-9(2)12-10(3)11-7-5-4-6-8-11/h5-10H,1-4H3;6-10H,5H2,1-4H3;5-7H,1-4H3;4-7,9H,8H2,1-3H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);3-5,10-11H,6-9H2,1-2H3;5-7,10H,8-9H2,1-4H3;5-8H,1-4H3;6-9H,1-5H3;5-10H,1-4H3;4-10H,1-3H3;5-7H,1-4H3;4-7,9,12H,8H2,1-3H3;4-10H,1-3H3/b;;;;;;;;;;11-9+;;;/t;;;;;;;;;;;;;10-/m.............0/s1 |
| InChIKey | RWZJVYVRNGZFEV-TZXTWXRWSA-N |
| XLogP | 41.31 |
| TPSA | 313.25 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 205 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2868.58 |
| LogP ≤ 5 | 41.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 25 |