3-[1-bis(fluoranyl)boranyl-2-[(Z)-[5-[3-[[1-[2-[[2-[4-[1-[2,5-bis(oxidanylidene)-3-sulfo-pyrrolidin-1-yl]oxycarbonyloxyethyl]-2-methoxy-5-nitro-phenoxy]-2-oxidanylidene-ethyl]-methyl-amino]ethoxy]-1-oxidanylidene-3-sulfo-propan-2-yl]amino]-3-oxidanylidene-propyl]-3-methyl-pyrrol-2-ylidene]methyl]-5-phenyl-pyrrol-3-yl]propyl-trimethyl-azanium

Systemtic Name: 3-[1-bis(fluoranyl)boranyl-2-[(Z)-[5-[3-[[1-[2-[[2-[4-[1-[2,5-bis(oxidanylidene)-3-sulfo-pyrrolidin-1-yl]oxycarbonyloxyethyl]-2-methoxy-5-nitro-phenoxy]-2-oxidanylidene-ethyl]-methyl-amino]ethoxy]-1-oxidanylidene-3-sulfo-propan-2-yl]amino]-3-oxidanylidene-propyl]-3-methyl-pyrrol-2-ylidene]methyl]-5-phenyl-pyrrol-3-yl]propyl-trimethyl-azanium Openeye Name: 3-[1-difluoroboranyl-2-[(Z)-[5-[3-[[2-[2-[[2-[4-[1-(2,5-dioxo-3-sulfo-pyrrolidin-1-yl)oxycarbonyloxyethyl]-2-methoxy-5-nitro-phenoxy]-2-oxo-ethyl]-methyl-amino]ethoxy]-2-oxo-1-(sulfomethyl)ethyl]amino]-3-oxo-propyl]-3-methyl-pyrrol-2-ylidene]methyl]-5-phenyl-pyrrol-3-yl]propyl-trimethyl-ammonium CAS Name: 3-[1-difluoroboranyl-2-[(Z)-[5-[3-[[1-[2-[[2-[4-[1-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy-oxomethoxy]ethyl]-2-methoxy-5-nitrophenoxy]-2-oxoethyl]-methylamino]ethoxy]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-3-methyl-2-pyrrolylidene]methyl]-5-phenyl-3-pyrrolyl]propyl-trimethylammonium IUPAC Name: 3-[1-difluoroboranyl-2-[(Z)-[5-[3-[[1-[2-[[2-[4-[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxyethyl]-2-methoxy-5-nitrophenoxy]-2-oxoethyl]-methylamino]ethoxy]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-3-methylpyrrol-2-ylidene]methyl]-5-phenylpyrrol-3-yl]propyl-trimethylazanium Traditional Name: 3-[1-difluoroboranyl-2-[(Z)-[5-[3-[[2-[2-[[2-[4-[1-(2,5-diketo-3-sulfo-pyrrolidino)oxycarbonyloxyethyl]-2-methoxy-5-nitro-phenoxy]-2-keto-ethyl]-methyl-amino]ethoxy]-2-keto-1-(sulfomethyl)ethyl]amino]-3-keto-propyl]-3-methyl-pyrrol-2-ylidene]methyl]-5-phenyl-pyrrol-3-yl]propyl-trimethyl-ammonium Formula: C47H57BF2N7O19S2+ MolecularWeight: 1136.928786

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C(=CC(=C1C=C2C(=CC(=N2)CCC(=O)NC(CS(=O)(=O)O)C(=O)OCCN(C)CC(=O)OC3=C(C=C(C(=C3)[N+](=O)[O-])C(C)OC(=O)ON4C(=O)CC(C4=O)S(=O)(=O)O)OC)C)CCC[N+](C)(C)C)C5=CC=CC=C5)(F)F

Isomeric SMILES

B(N1C(=CC(=C1/C=C\2/C(=CC(=N2)CCC(=O)NC(CS(=O)(=O)O)C(=O)OCCN(C)CC(=O)OC3=C(C=C(C(=C3)[N+](=O)[O-])C(C)OC(=O)ON4C(=O)CC(C4=O)S(=O)(=O)O)OC)C)CCC[N+](C)(C)C)C5=CC=CC=C5)(F)F

InChI

InChI=1S/C47H56BF2N7O19S2/c1-28-20-32(51-34(28)23-37-31(14-11-18-57(4,5)6)21-36(54(37)48(49)50)30-12-9-8-10-13-30)15-16-42(58)52-35(27-77(66,67)68)46(62)73-19-17-53(3)26-44(60)75-40-24-38(56(64)65)33(22-39(40)72-7)29(2)74-47(63)76-55-43(59)25-41(45(55)61)78(69,70)71/h8-10,12-13,20-24,29,35,41H,11,14-19,25-27H2,1-7H3,(H2-,52,58,66,67,68,69,70,71)/p+1/b34-23-