C182H200B4Br3ClF3N21O10P4Pd — CID 159628220
1-(5-bromo-2-pyridinyl)-4-methylpiperazine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;2,5-dibromopyridine;10-(3-methylphenyl)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[3,2-c][1,5]naphthyridin-9-one;1-methylpiperazine;bis(1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine);palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (PubChem CID 159628220) has the molecular formula C182H200B4Br3ClF3N21O10P4Pd and a molecular weight of 3447.46 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;2,5-dibromopyridine;10-(3-methylphenyl)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[3,2-c][1,5]naphthyridin-9-one;1-methylpiperazine;bis(1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine);palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).
| Compound Name | 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;2,5-dibromopyridine;10-(3-methylphenyl)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[3,2-c][1,5]naphthyridin-9-one;1-methylpiperazine;bis(1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine);palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) |
|---|---|
| PubChem CID | 159628220 |
| Molecular Formula | C182H200B4Br3ClF3N21O10P4Pd |
| Molecular Weight | 3447.46 g/mol |
| Exact Mass | 3442.13 |
| IUPAC Name | 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;2,5-dibromopyridine;10-(3-methylphenyl)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[3,2-c][1,5]naphthyridin-9-one;1-methylpiperazine;bis(1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine);palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) |
| SMILES | Brc1ccc(Br)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCN(c2ccc(Br)cn2)CC1.CN1CCNCC1.Cc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N6CCN(C)CC6)nc5)nc4c32)c1.O=c1ccc2cnc3ccc(Cl)nc3c2n1-c1cccc(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/C28H26N6O.C18H9ClF3N3O.4C18H15P.2C16H26BN3O2.C12H24B2O4.C10H14BrN3.C5H3Br2N.C5H12N2.Pd/c1-19-4-3-5-22(16-19)34-26(35)11-7-21-18-29-24-9-8-23(31-27(24)28(21)34)20-6-10-25(30-17-20)33-14-12-32(2)13-15-33;19-14-6-5-13-16(24-14)17-10(9-23-13)4-7-15(26)25(17)12-3-1-2-11(8-12)18(20,21)22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;6-4-1-2-5(7)8-3-4;1-7-4-2-6-3-5-7;/h3-11,16-18H,12-15H2,1-2H3;1-9H;4*1-15H;2*6-7,12H,8-11H2,1-5H3;1-8H3;2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3; |
| InChIKey | MOTWTCLEPVJDQM-UHFFFAOYSA-N |
| XLogP | 30.68 |
| TPSA | 275.04 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 229 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3447.46 |
| LogP ≤ 5 | 30.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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