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Home > Boronic Acids > 420816-02-0
420816-02-0 | 4,4'-Bipyridinium, 1,1'-bis[(2-boronophenyl)methyl]-, dibromide
CAS No: 420816-02-0 Catalog No: AG0073NM MDL No:
Product Description
Catalog Number:
AG0073NM
Chemical Name:
4,4'-Bipyridinium, 1,1'-bis[(2-boronophenyl)methyl]-, dibromide
CAS Number:
420816-02-0
Molecular Formula:
C24H24B2Br2N2O4
Molecular Weight:
585.8884
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
SMILES:
OB(c1ccccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1B(O)O)O.[Br-].[Br-]
Properties
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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