C180H245ClN12O11S2 — CID 160824322
4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine (PubChem CID 160824322) has the molecular formula C180H245ClN12O11S2 and a molecular weight of 2852.60 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine.
| Compound Name | 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine |
|---|---|
| PubChem CID | 160824322 |
| Molecular Formula | C180H245ClN12O11S2 |
| Molecular Weight | 2852.60 g/mol |
| Exact Mass | 2849.81 |
| IUPAC Name | 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine |
| SMILES | C/C(=C\c1ccccc1)C(C)C.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cccc(CCS(C)(=O)=O)c1.CC(C)C(=O)Cc1ccccc1Oc1ccccc1.CC(C)C(=O)Nc1cccc(OC2COC2)c1.CC(C)NC(=O)c1cccc(C(C)(C)C)c1.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.Cc1cc(C)cc(C(C)C)c1.Cn1nc(C#N)c2cc(C(C)(C)C)ccc21 |
| InChI | InChI=1S/C17H18O2.C14H18N2.C14H21NO.C14H19N.C13H15N3.C13H17NO3.C13H19NO.C13H20O2S.C12H15N.C12H19N.C12H16.C11H15Cl.C11H17NO2S.C11H16/c1-13(2)16(18)12-14-8-6-7-11-17(14)19-15-9-4-3-5-10-15;1-11-13(14(2,3)4)10-15-16(11)12-8-6-5-7-9-12;1-10(2)15-13(16)11-7-6-8-12(9-11)14(3,4)5;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(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)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-7-6-8-11(9-10)13(4)5;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;1-8(2)11-6-9(3)5-10(4)7-11/h3-11,13H,12H2,1-2H3;5-10H,1-4H3;6-10H,1-5H3,(H,15,16);6-10H,5H2,1-4H3;5-7H,1-4H3;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;4-8,13H,1-3H3;6-9H,1-5H3;4-10H,1-3H3;5-7H,1-4H3;4-7,9,12H,8H2,1-3H3;5-8H,1-4H3/b;;;;;;;;;;11-9+;;; |
| InChIKey | SFYPQJPXHWMKEV-CUXLFGCXSA-N |
| XLogP | 44.32 |
| TPSA | 279.13 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 206 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2852.60 |
| LogP ≤ 5 | 44.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |