[1-[[4-[[4-[1-[[4-[[3-(dihydroxyboranyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-2-[(2-methylprop-2-enoylamino)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]boronic acid

Systemtic Name: [1-[[4-[[4-[1-[[4-[[3-(dihydroxyboranyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-2-[(2-methylprop-2-enoylamino)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]boronic acid Openeye Name: [1-[[4-[[4-[1-[[4-[(3-boronopyridin-1-ium-1-yl)methyl]phenyl]methyl]-2-[(2-methylprop-2-enoylamino)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]boronic acid CAS Name: [1-[[4-[[4-[1-[[4-[(3-borono-1-pyridin-1-iumyl)methyl]phenyl]methyl]-2-[[(2-methyl-1-oxoprop-2-enyl)amino]methyl]-4-pyridin-1-iumyl]-1-pyridin-1-iumyl]methyl]phenyl]methyl]-3-pyridin-1-iumyl]boronic acid IUPAC Name: [1-[[4-[[4-[1-[[4-[(3-boronopyridin-1-ium-1-yl)methyl]phenyl]methyl]-2-[(2-methylprop-2-enoylamino)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]boronic acid Traditional Name: [1-[4-[[4-[1-[4-[(3-boronopyridin-1-ium-1-yl)methyl]benzyl]-2-(methacrylamidomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzyl]pyridin-1-ium-3-yl]boronic acid Formula: C41H43B2N5O5+4 MolecularWeight: 707.43262

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=C[N+](=CC=C1)CC2=CC=C(C=C2)C[N+]3=CC=C(C=C3)C4=CC(=[N+](C=C4)CC5=CC=C(C=C5)C[N+]6=CC=CC(=C6)B(O)O)CNC(=O)C(=C)C)(O)O

Isomeric SMILES

B(C1=C[N+](=CC=C1)CC2=CC=C(C=C2)C[N+]3=CC=C(C=C3)C4=CC(=[N+](C=C4)CC5=CC=C(C=C5)C[N+]6=CC=CC(=C6)B(O)O)CNC(=O)C(=C)C)(O)O

InChI

InChI=1S/C41H42B2N5O5/c1-31(2)41(49)44-24-40-23-37(17-22-48(40)28-35-13-11-34(12-14-35)27-47-19-4-6-39(30-47)43(52)53)36-15-20-45(21-16-36)25-32-7-9-33(10-8-32)26-46-18-3-5-38(29-46)42(50)51/h3-23,29-30,50-53H,1,24-28H2,2H3/q+3/p+1