C178H186F15I5K2N14O20P4PdS2 — CID 167575817
dipotassium;hydride;1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-4-nitro-1H-indene;2-iodo-4-nitro-1-(3,3,3-trifluoropropyl)indole;2-iodo-1-(3,3,3-trifluoropropyl)indol-4-amine;1-[4-[[2-iodo-1-(3,3,3-trifluoropropyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(3,3,3-trifluoropropyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;oxido formate;palladium;1,1,1-trifluoro-3-iodopropane;tetrakis(triphenylphosphane) (PubChem CID 167575817) has the molecular formula C178H186F15I5K2N14O20P4PdS2 and a molecular weight of 4133.66 g/mol. Its IUPAC name is dipotassium;hydride;1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-4-nitro-1H-indene;2-iodo-4-nitro-1-(3,3,3-trifluoropropyl)indole;2-iodo-1-(3,3,3-trifluoropropyl)indol-4-amine;1-[4-[[2-iodo-1-(3,3,3-trifluoropropyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(3,3,3-trifluoropropyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;oxido formate;palladium;1,1,1-trifluoro-3-iodopropane;tetrakis(triphenylphosphane).
| Compound Name | dipotassium;hydride;1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-4-nitro-1H-indene;2-iodo-4-nitro-1-(3,3,3-trifluoropropyl)indole;2-iodo-1-(3,3,3-trifluoropropyl)indol-4-amine;1-[4-[[2-iodo-1-(3,3,3-trifluoropropyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(3,3,3-trifluoropropyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;oxido formate;palladium;1,1,1-trifluoro-3-iodopropane;tetrakis(triphenylphosphane) |
|---|---|
| PubChem CID | 167575817 |
| Molecular Formula | C178H186F15I5K2N14O20P4PdS2 |
| Molecular Weight | 4133.66 g/mol |
| Exact Mass | 4130.57 |
| IUPAC Name | dipotassium;hydride;1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-4-nitro-1H-indene;2-iodo-4-nitro-1-(3,3,3-trifluoropropyl)indole;2-iodo-1-(3,3,3-trifluoropropyl)indol-4-amine;1-[4-[[2-iodo-1-(3,3,3-trifluoropropyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(3,3,3-trifluoropropyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;oxido formate;palladium;1,1,1-trifluoro-3-iodopropane;tetrakis(triphenylphosphane) |
| SMILES | C#CCNc1ccc(S(C)(=O)=O)cc1OC.COCC(O)CN1CCC(=O)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CCC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CCC(F)(F)F)CC1.FC(F)(F)CCI.Nc1cccc2c1cc(I)n2CCC(F)(F)F.O=CO[O-].O=[N+]([O-])c1cccc2c1C=C(I)C2.O=[N+]([O-])c1cccc2c1cc(I)n2CCC(F)(F)F.[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C31H39F3N4O5S.C20H27F3IN3O2.4C18H15P.C11H8F3IN2O2.C11H10F3IN2.C11H13NO3S.C9H6INO2.C9H17NO3.C3H4F3I.CH2O3.2K.Pd.H/c1-42-21-24(39)20-37-15-11-22(12-16-37)36-27-7-4-8-29-26(27)18-23(38(29)17-13-31(32,33)34)6-5-14-35-28-10-9-25(44(3,40)41)19-30(28)43-2;1-29-13-15(28)12-26-8-5-14(6-9-26)25-17-3-2-4-18-16(17)11-19(24)27(18)10-7-20(21,22)23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-11(13,14)4-5-16-8-2-1-3-9(17(18)19)7(8)6-10(16)15;12-11(13,14)4-5-17-9-3-1-2-8(16)7(9)6-10(17)15;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;10-7-4-6-2-1-3-9(11(12)13)8(6)5-7;1-13-7-9(12)6-10-4-2-8(11)3-5-10;4-3(5,6)1-2-7;2-1-4-3;;;;/h4,7-10,18-19,22,24,35-36,39H,11-17,20-21H2,1-3H3;2-4,11,14-15,25,28H,5-10,12-13H2,1H3;4*1-15H;1-3,6H,4-5H2;1-3,6H,4-5,16H2;1,5-6,8,12H,7H2,2-3H3;1-3,5H,4H2;9,12H,2-7H2,1H3;1-2H2;1,3H;;;;/q;;;;;;;;;;;;;2*+1;;-1/p-1 |
| InChIKey | GZTIHJBOUNOVIC-UHFFFAOYSA-M |
| XLogP | 28.76 |
| TPSA | 431.41 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 241 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4133.66 |
| LogP ≤ 5 | 28.76 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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