C182H185BrF18N15O21P9Pd — CID 157243993
3-bromo-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-diethoxyphosphorylacetic acid;N-(2-diethoxyphosphorylethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;5-diethoxyphosphorylpent-1-yne;3-(5-diethoxyphosphorylpent-1-ynyl)-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-diethoxyphosphoryl-N-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]acetamide;palladium;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine;tetrakis(triphenylphosphane) (PubChem CID 157243993) has the molecular formula C182H185BrF18N15O21P9Pd and a molecular weight of 3725.62 g/mol. Its IUPAC name is 3-bromo-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-diethoxyphosphorylacetic acid;N-(2-diethoxyphosphorylethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;5-diethoxyphosphorylpent-1-yne;3-(5-diethoxyphosphorylpent-1-ynyl)-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-diethoxyphosphoryl-N-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]acetamide;palladium;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine;tetrakis(triphenylphosphane).
| Compound Name | 3-bromo-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-diethoxyphosphorylacetic acid;N-(2-diethoxyphosphorylethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;5-diethoxyphosphorylpent-1-yne;3-(5-diethoxyphosphorylpent-1-ynyl)-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-diethoxyphosphoryl-N-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]acetamide;palladium;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine;tetrakis(triphenylphosphane) |
|---|---|
| PubChem CID | 157243993 |
| Molecular Formula | C182H185BrF18N15O21P9Pd |
| Molecular Weight | 3725.62 g/mol |
| Exact Mass | 3721.94 |
| IUPAC Name | 3-bromo-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-diethoxyphosphorylacetic acid;N-(2-diethoxyphosphorylethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;5-diethoxyphosphorylpent-1-yne;3-(5-diethoxyphosphorylpent-1-ynyl)-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-diethoxyphosphoryl-N-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]acetamide;palladium;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine;tetrakis(triphenylphosphane) |
| SMILES | C#CCCCP(=O)(OCC)OCC.CCOP(=O)(CC(=O)Nc1cccnc1Nc1cccc(C(F)(F)F)c1)OCC.CCOP(=O)(CC(=O)O)OCC.CCOP(=O)(CCCC#Cc1cccnc1Nc1cccc(C(F)(F)F)c1)OCC.CCOP(=O)(CCNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)OCC.FC(F)(F)c1cccc(Nc2ncccc2Br)c1.Nc1cccnc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C21H24F3N2O3P.C19H23F3N3O4P.C18H21F3N3O4P.4C18H15P.C13H9F3N2O2.C12H8BrF3N2.C12H10F3N3.C9H17O3P.C6H13O5P.Pd/c1-3-28-30(27,29-4-2)15-7-5-6-10-17-11-9-14-25-20(17)26-19-13-8-12-18(16-19)21(22,23)24;1-3-28-30(27,29-4-2)12-11-24-18(26)16-9-6-10-23-17(16)25-15-8-5-7-14(13-15)19(20,21)22;1-3-27-29(26,28-4-2)12-16(25)24-15-9-6-10-22-17(15)23-14-8-5-7-13(11-14)18(19,20)21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;13-10-5-2-6-17-11(10)18-9-4-1-3-8(7-9)12(14,15)16;13-12(14,15)8-3-1-4-9(7-8)18-11-10(16)5-2-6-17-11;1-4-7-8-9-13(10,11-5-2)12-6-3;1-3-10-12(9,11-4-2)5-6(7)8;/h8-9,11-14,16H,3-5,7,15H2,1-2H3,(H,25,26);5-10,13H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26);5-11H,3-4,12H2,1-2H3,(H,22,23)(H,24,25);4*1-15H;1-7H,(H,17,18)(H,19,20);1-7H,(H,17,18);1-7H,16H2,(H,17,18);1H,5-9H2,2-3H3;3-5H2,1-2H3,(H,7,8); |
| InChIKey | AVNRMYFARXMKFW-UHFFFAOYSA-N |
| XLogP | 45.48 |
| TPSA | 485.99 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 247 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3725.62 |
| LogP ≤ 5 | 45.48 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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