C85H95F9I63LiN10O4-2 — CID 157086555
lithium;bis[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;methane;1-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butan-2-one;1-[2-[2-[2-[(4-piperidin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butan-2-one;2-[2-[2-[2-[(4-piperidin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone;hydroxide (PubChem CID 157086555) has the molecular formula C85H95F9I63LiN10O4-2 and a molecular weight of 9493.64 g/mol. Its IUPAC name is lithium;bis[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;methane;1-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butan-2-one;1-[2-[2-[2-[(4-piperidin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butan-2-one;2-[2-[2-[2-[(4-piperidin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone;hydroxide.
| Compound Name | lithium;bis[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;methane;1-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butan-2-one;1-[2-[2-[2-[(4-piperidin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butan-2-one;2-[2-[2-[2-[(4-piperidin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone;hydroxide |
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| PubChem CID | 157086555 |
| Molecular Formula | C85H95F9I63LiN10O4-2 |
| Molecular Weight | 9493.64 g/mol |
| Exact Mass | 9492.74 |
| IUPAC Name | lithium;bis[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;methane;1-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butan-2-one;1-[2-[2-[2-[(4-piperidin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butan-2-one;2-[2-[2-[2-[(4-piperidin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone;hydroxide |
| SMILES | C.CCC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCCCC3)cc2)ncc1C(F)(F)F.CCC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I.O=[C-]Cc1ccccc1CCc1nc(Cc2ccc(N3CCCCC3)cc2)ncc1C(F)(F)F.[Li+].[OH-] |
| InChI | InChI=1S/C29H32F3N3O.C28H31F3N4O.C27H27F3N3O.CH4.I56.I7.Li.H2O/c1-2-25(36)19-23-9-5-4-8-22(23)12-15-27-26(29(30,31)32)20-33-28(34-27)18-21-10-13-24(14-11-21)35-16-6-3-7-17-35;1-2-24(36)18-22-6-4-3-5-21(22)9-12-26-25(28(29,30)31)19-33-27(34-26)17-20-7-10-23(11-8-20)35-15-13-32-14-16-35;28-27(29,30)24-19-31-26(18-20-8-11-23(12-9-20)33-15-4-1-5-16-33)32-25(24)13-10-21-6-2-3-7-22(21)14-17-34;;1-30(2)32(5)34(7)36(9)38(11)40(13)42(15)44(17)46(19)48(21)50(23)52(25)54(27)56(29)55(28)53(26)51(24)49(22)47(20)45(18)43(16)41(14)39(12)37(10)35(8)33(6)31(3)4;1-5-7(4)6(2)3;;/h4-5,8-11,13-14,20H,2-3,6-7,12,15-19H2,1H3;3-8,10-11,19,32H,2,9,12-18H2,1H3;2-3,6-9,11-12,19H,1,4-5,10,13-16,18H2;1H4;;;;1H2/q;;-1;;;-1;+1;/p-1 |
| InChIKey | DDFQJCMULYXTGP-UHFFFAOYSA-M |
| XLogP | 66.08 |
| TPSA | 180.30 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 172 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 9493.64 |
| LogP ≤ 5 | 66.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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