| CAS Number | 420816-02-0 |
| Catalog Number | AG0073NM(AGN-PC-0N0A3S) |
| Chemical Name | 4,4'-Bipyridinium, 1,1'-bis[(2-boronophenyl)methyl]-, dibromide |
| IUPAC Name | [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;dibromide |
| InChI | InChI=1S/C24H24B2N2O4.2BrH/c29-25(30)23-7-3-1-5-21(23)17-27-13-9-19(10-14-27)20-11-15-28(16-12-20)18-22-6-2-4-8-24(22)26(31)32;;/h1-16,29-32H,17-18H2;2*1H/q+2;;/p-2 |
| InChI Key | HSSHOLZYTUDGAF-UHFFFAOYSA-L |
| MDL Number | MFCD22124176 |
| Molecular Formula | C24H24B2Br2N2O4 |
| Molecular Weight | 585.8884 |
| SMILES | [Br-].[Br-].OB(O)c1ccccc1C[n+]1ccc(cc1)-c1cc[n+](Cc2ccccc2B(O)O)cc1 |
| Synonyms | 420816-02-0,
4,4'-Bipyridinium, 1,1'-bis[(2-boronophenyl)methyl]-, dibromide,
CTK1D3447,
DTXSID90436511,
BC600190,
1,1'-Bis[(2-boronophenyl)methyl]-4,4'-bipyridin-1-ium dibromide,
4,4'-Bipyridinium, 1,1'-bis[(2-boronophenyl)methyl]-,dibromide,
CID10188604,
[2-[[4-[1-[(2-boronophenyl)methyl]pyridin-4-yl]pyridin-1-yl]methyl]phenyl]boronic Acid Dibromide,
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| Complexity | 506 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 586.027g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 585.894g/mol |
| Monoisotopic Mass | 584.029g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 88.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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