C192H190F12O18S6+6 — CID 158562543
tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;hexakis(triphenylsulfanium) (PubChem CID 158562543) has the molecular formula C192H190F12O18S6+6 and a molecular weight of 3205.99 g/mol. Its IUPAC name is tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;hexakis(triphenylsulfanium).
| Compound Name | tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;hexakis(triphenylsulfanium) |
|---|---|
| PubChem CID | 158562543 |
| Molecular Formula | C192H190F12O18S6+6 |
| Molecular Weight | 3205.99 g/mol |
| Exact Mass | 3203.21 |
| IUPAC Name | tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;hexakis(triphenylsulfanium) |
| SMILES | CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(C)(F)F.CC(OC(=O)C1CC2CCC1C2)C(C)(F)F.CC(OC(=O)C1CCCCC1)C(C)(F)F.CC(OC(=O)c1ccc2ccccc2c1)C(C)(F)F.CC(OC(=O)c1cccc2ccccc12)C(C)(F)F.CC(OC(=O)c1ccccc1)C(C)(F)F.O=C=O.O=C=O.O=C=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/6C18H15S.C17H24F2O2.2C15H14F2O2.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(17(2,18)19)21-16(20)13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;1-7(12(2,13)14)16-11(15)10-6-8-3-4-9(10)5-8;2*1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;3*2-1-3/h6*1-15H;8-15H,3-7H2,1-2H3;2*3-10H,1-2H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q6*+1;;;;;;;;; |
| InChIKey | HRBHZSVRPGCMBD-UHFFFAOYSA-N |
| XLogP | 47.96 |
| TPSA | 260.22 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 228 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3205.99 |
| LogP ≤ 5 | 47.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'} |
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