C145H155F5O23Y6-4 — CID 159559227
1-[cyclohexyl(difluoro)methoxy]-4-[2-[4-(fluoromethoxy)phenoxy]-2-phenylethoxy]benzene;fluorocyclohexane;4-[(2-fluoro-3,4-dihydro-2H-chromen-6-yl)oxymethoxy]phenol;[4-(4-heptylphenyl)phenyl] (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate;(4-methanidyloxyphenyl) 4-[(2S)-2-phenylpropanoyl]benzoate;(4-methanidyloxyphenyl) 4-[(2R)-2-phenylpropyl]benzoate;(5-methyl-2-propan-2-ylcyclohexyl) 4-hydroxybenzoate;hexakis(yttrium) (PubChem CID 159559227) has the molecular formula C145H155F5O23Y6-4 and a molecular weight of 2894.24 g/mol. Its IUPAC name is 1-[cyclohexyl(difluoro)methoxy]-4-[2-[4-(fluoromethoxy)phenoxy]-2-phenylethoxy]benzene;fluorocyclohexane;4-[(2-fluoro-3,4-dihydro-2H-chromen-6-yl)oxymethoxy]phenol;[4-(4-heptylphenyl)phenyl] (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate;(4-methanidyloxyphenyl) 4-[(2S)-2-phenylpropanoyl]benzoate;(4-methanidyloxyphenyl) 4-[(2R)-2-phenylpropyl]benzoate;(5-methyl-2-propan-2-ylcyclohexyl) 4-hydroxybenzoate;hexakis(yttrium).
| Compound Name | 1-[cyclohexyl(difluoro)methoxy]-4-[2-[4-(fluoromethoxy)phenoxy]-2-phenylethoxy]benzene;fluorocyclohexane;4-[(2-fluoro-3,4-dihydro-2H-chromen-6-yl)oxymethoxy]phenol;[4-(4-heptylphenyl)phenyl] (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate;(4-methanidyloxyphenyl) 4-[(2S)-2-phenylpropanoyl]benzoate;(4-methanidyloxyphenyl) 4-[(2R)-2-phenylpropyl]benzoate;(5-methyl-2-propan-2-ylcyclohexyl) 4-hydroxybenzoate;hexakis(yttrium) |
|---|---|
| PubChem CID | 159559227 |
| Molecular Formula | C145H155F5O23Y6-4 |
| Molecular Weight | 2894.24 g/mol |
| Exact Mass | 2892.53 |
| IUPAC Name | 1-[cyclohexyl(difluoro)methoxy]-4-[2-[4-(fluoromethoxy)phenoxy]-2-phenylethoxy]benzene;fluorocyclohexane;4-[(2-fluoro-3,4-dihydro-2H-chromen-6-yl)oxymethoxy]phenol;[4-(4-heptylphenyl)phenyl] (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate;(4-methanidyloxyphenyl) 4-[(2S)-2-phenylpropanoyl]benzoate;(4-methanidyloxyphenyl) 4-[(2R)-2-phenylpropyl]benzoate;(5-methyl-2-propan-2-ylcyclohexyl) 4-hydroxybenzoate;hexakis(yttrium) |
| SMILES | CC1CCC(C(C)C)C(OC(=O)c2ccc(O)cc2)C1.CCCCCCCc1ccc(-c2ccc(OC(=O)[C@H]3OC(C)(C)OC3c3ccc(OC)cc3)cc2)cc1.FC1CC[CH-]CC1.FCOc1ccc(OC(COc2ccc(OC(F)(F)C3CC[CH-]CC3)cc2)c2ccccc2)cc1.Oc1ccc(OCOc2ccc3c(c2)CCC(F)O3)cc1.[CH2-]Oc1ccc(OC(=O)c2ccc(C(=O)[C@@H](C)c3ccccc3)cc2)cc1.[CH2-]Oc1ccc(OC(=O)c2ccc(C[C@@H](C)c3ccccc3)cc2)cc1.[Y].[Y].[Y].[Y].[Y].[Y] |
| InChI | InChI=1S/C32H38O5.C28H28F3O4.C23H19O4.C23H21O3.C17H24O3.C16H15FO4.C6H10F.6Y/c1-5-6-7-8-9-10-23-11-13-24(14-12-23)25-15-21-28(22-16-25)35-31(33)30-29(36-32(2,3)37-30)26-17-19-27(34-4)20-18-26;29-20-33-24-11-15-25(16-12-24)34-27(21-7-3-1-4-8-21)19-32-23-13-17-26(18-14-23)35-28(30,31)22-9-5-2-6-10-22;1-16(17-6-4-3-5-7-17)22(24)18-8-10-19(11-9-18)23(25)27-21-14-12-20(26-2)13-15-21;1-17(19-6-4-3-5-7-19)16-18-8-10-20(11-9-18)23(24)26-22-14-12-21(25-2)13-15-22;1-11(2)15-9-4-12(3)10-16(15)20-17(19)13-5-7-14(18)8-6-13;17-16-8-1-11-9-14(6-7-15(11)21-16)20-10-19-13-4-2-12(18)3-5-13;7-6-4-2-1-3-5-6;;;;;;/h11-22,29-30H,5-10H2,1-4H3;1-4,7-8,11-18,22,27H,5-6,9-10,19-20H2;3-16H,2H2,1H3;3-15,17H,2,16H2,1H3;5-8,11-12,15-16,18H,4,9-10H2,1-3H3;2-7,9,16,18H,1,8,10H2;1,6H,2-5H2;;;;;;/q;3*-1;;;-1;;;;;;/t29?,30-;;16-;17-;;;;;;;;;/m0.01........./s1 |
| InChIKey | PRDLENJRUJGCJL-TYMKFBNPSA-N |
| XLogP | 35.24 |
| TPSA | 273.49 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 179 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2894.24 |
| LogP ≤ 5 | 35.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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