C67H73B3Cl2F3I152N9O10-2 — CID 159559724
[2-(4-aminophenyl)piperidin-1-yl]-methylborinic acid;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-iodane;2-chloropyridine;[2-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidin-1-yl]-methylborinic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[(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-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;2-(2-ethynylphenyl)acetamide;2-(2-iodophenyl)acetamide;2-(2-iodophenyl)acetic acid;(4-nitrophenyl)boronic acid (PubChem CID 159559724) has the molecular formula C67H73B3Cl2F3I152N9O10-2 and a molecular weight of 20614.12 g/mol. Its IUPAC name is [2-(4-aminophenyl)piperidin-1-yl]-methylborinic acid;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-iodane;2-chloropyridine;[2-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidin-1-yl]-methylborinic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[(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-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;2-(2-ethynylphenyl)acetamide;2-(2-iodophenyl)acetamide;2-(2-iodophenyl)acetic acid;(4-nitrophenyl)boronic acid.
| Compound Name | [2-(4-aminophenyl)piperidin-1-yl]-methylborinic acid;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-iodane;2-chloropyridine;[2-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidin-1-yl]-methylborinic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[(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-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;2-(2-ethynylphenyl)acetamide;2-(2-iodophenyl)acetamide;2-(2-iodophenyl)acetic acid;(4-nitrophenyl)boronic acid |
|---|---|
| PubChem CID | 159559724 |
| Molecular Formula | C67H73B3Cl2F3I152N9O10-2 |
| Molecular Weight | 20614.12 g/mol |
| Exact Mass | 20612.99 |
| IUPAC Name | [2-(4-aminophenyl)piperidin-1-yl]-methylborinic acid;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-iodane;2-chloropyridine;[2-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidin-1-yl]-methylborinic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[(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-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;2-(2-ethynylphenyl)acetamide;2-(2-iodophenyl)acetamide;2-(2-iodophenyl)acetic acid;(4-nitrophenyl)boronic acid |
| SMILES | C#Cc1ccccc1CC(N)=O.CB(O)N1CCCCC1c1ccc(Cc2ncc(C(F)(F)F)c(Cl)n2)cc1.CB(O)N1CCCCC1c1ccc(N)cc1.Clc1ccccn1.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.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(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.NC(=O)Cc1ccccc1I.O=C(O)Cc1ccccc1I.O=[N+]([O-])c1ccc(B(O)O)cc1 |
| InChI | InChI=1S/C18H20BClF3N3O.C12H19BN2O.C10H9NO.C8H8INO.C8H7IO2.C6H6BNO4.C5H4ClN.I39.I38.I37.I36/c1-19(27)26-9-3-2-4-15(26)13-7-5-12(6-8-13)10-16-24-11-14(17(20)25-16)18(21,22)23;1-13(16)15-9-3-2-4-12(15)10-5-7-11(14)8-6-10;1-2-8-5-3-4-6-9(8)7-10(11)12;2*9-7-4-2-1-3-6(7)5-8(10)11;9-7(10)5-1-3-6(4-2-5)8(11)12;6-5-3-1-2-4-7-5;1-21-23(4)25(6)27(8)29(10)31(12)33(14)35(16)37(18)39(20)38(19)36(17)34(15)32(13)30(11)28(9)26(7)24(5)22(2)3;1-21(2)23(5)25(7)27(9)29(11)31(13)33(15)35(17)37(19)38(20)36(18)34(16)32(14)30(12)28(10)26(8)24(6)22(3)4;1-20-22(4)24(6)26(8)28(10)30(12)32(14)34(16)36(18)37(19)35(17)33(15)31(13)29(11)27(9)25(7)23(5)21(2)3;1-20(2)22(5)24(7)26(9)28(11)30(13)32(15)34(17)36(19)35(18)33(16)31(14)29(12)27(10)25(8)23(6)21(3)4/h5-8,11,15,27H,2-4,9-10H2,1H3;5-8,12,16H,2-4,9,14H2,1H3;1,3-6H,7H2,(H2,11,12);1-4H,5H2,(H2,10,11);1-4H,5H2,(H,10,11);1-4,9-10H;1-4H;;;;/q;;;;;;;-1;;-1; |
| InChIKey | FKLJBYQJCPTAHU-UHFFFAOYSA-N |
| XLogP | 136.32 |
| TPSA | 318.71 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 82 |
| Heavy Atoms | 246 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 20614.12 |
| LogP ≤ 5 | 136.32 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
|---|