C173H170O9S2 — CID 157434474
1,4-bis[2-(4-methylphenyl)propan-2-yl]benzene;3',6'-dimethylspiro[2,1λ6-benzoxathiole-3,9'-xanthene] 1,1-dioxide;2-(3,6-dimethyl-9H-xanthen-9-yl)benzoic acid;1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene;1-methyl-4-[(4-methylphenyl)-phenylmethyl]benzene;1-methyl-3-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene (PubChem CID 157434474) has the molecular formula C173H170O9S2 and a molecular weight of 2457.39 g/mol. Its IUPAC name is 1,4-bis[2-(4-methylphenyl)propan-2-yl]benzene;3',6'-dimethylspiro[2,1λ6-benzoxathiole-3,9'-xanthene] 1,1-dioxide;2-(3,6-dimethyl-9H-xanthen-9-yl)benzoic acid;1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene;1-methyl-4-[(4-methylphenyl)-phenylmethyl]benzene;1-methyl-3-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene.
| Compound Name | 1,4-bis[2-(4-methylphenyl)propan-2-yl]benzene;3',6'-dimethylspiro[2,1λ6-benzoxathiole-3,9'-xanthene] 1,1-dioxide;2-(3,6-dimethyl-9H-xanthen-9-yl)benzoic acid;1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene;1-methyl-4-[(4-methylphenyl)-phenylmethyl]benzene;1-methyl-3-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene |
|---|---|
| PubChem CID | 157434474 |
| Molecular Formula | C173H170O9S2 |
| Molecular Weight | 2457.39 g/mol |
| Exact Mass | 2455.23 |
| IUPAC Name | 1,4-bis[2-(4-methylphenyl)propan-2-yl]benzene;3',6'-dimethylspiro[2,1λ6-benzoxathiole-3,9'-xanthene] 1,1-dioxide;2-(3,6-dimethyl-9H-xanthen-9-yl)benzoic acid;1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene;1-methyl-4-[(4-methylphenyl)-phenylmethyl]benzene;1-methyl-3-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene |
| SMILES | Cc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(C)cc3)cc2)cc1.Cc1ccc(C(C)(C)c2cccc(C(C)(C)c3cccc(C)c3)c2)cc1.Cc1ccc(C(C)c2ccc(C)cc2)cc1.Cc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)cc1.Cc1ccc(C(c2ccccc2)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc2c(c1)Oc1cc(C)ccc1C21OS(=O)(=O)c2ccccc21.Cc1ccc2c(c1)Oc1cc(C)ccc1C2c1ccccc1C(=O)O |
| InChI | InChI=1S/C27H24.2C26H30.C22H18O3.C21H16O4S.C21H20.C16H18.C14H14O2S/c1-21-13-17-25(18-14-21)27(23-9-5-3-6-10-23,24-11-7-4-8-12-24)26-19-15-22(2)16-20-26;1-19-7-11-21(12-8-19)25(3,4)23-15-17-24(18-16-23)26(5,6)22-13-9-20(2)10-14-22;1-19-13-15-21(16-14-19)25(3,4)23-11-8-12-24(18-23)26(5,6)22-10-7-9-20(2)17-22;1-13-7-9-17-19(11-13)25-20-12-14(2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(23)24;1-13-7-9-15-18(11-13)24-19-12-14(2)8-10-16(19)21(15)17-5-3-4-6-20(17)26(22,23)25-21;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-12-4-8-15(9-5-12)14(3)16-10-6-13(2)7-11-16;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-20H,1-2H3;2*7-18H,1-6H3;3-12,21H,1-2H3,(H,23,24);3-12H,1-2H3;3-15,21H,1-2H3;4-11,14H,1-3H3;3-10H,1-2H3 |
| InChIKey | BQXWMSDPXNQFJX-UHFFFAOYSA-N |
| XLogP | 43.38 |
| TPSA | 133.27 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 184 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2457.39 |
| LogP ≤ 5 | 43.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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