3-fluoranyl-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-fluoranyl-4-sulfo-phenyl)-3-methyl-5-oxidanylidene-pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxidanylidene-1H-pyrazol-2-yl]benzenesulfonic acid

Systemtic Name: 3-fluoranyl-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-fluoranyl-4-sulfo-phenyl)-3-methyl-5-oxidanylidene-pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxidanylidene-1H-pyrazol-2-yl]benzenesulfonic acid Openeye Name: 3-fluoranyl-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-fluoranyl-4-sulfo-phenyl)-3-methyl-5-oxo-pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid CAS Name: 3-fluoranyl-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-fluoranyl-4-sulfophenyl)-3-methyl-5-oxo-4-pyrazolylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid IUPAC Name: 3-fluoranyl-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-fluoranyl-4-sulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid Traditional Name: 3-fluoranyl-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-fluoranyl-4-sulfo-phenyl)-5-keto-3-methyl-2-pyrazolin-4-ylidene]hepta-1,3,5-trienyl]-5-keto-3-methyl-3-pyrazolin-1-yl]besylic acid Formula: C27H22F2N4O8S2 MolecularWeight: 630.617455

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1)C2=C(C=C(C=C2)S(=O)(=O)O)F)C=CC=CC=CC=C3C(=NN(C3=O)C4=C(C=C(C=C4)S(=O)(=O)O)F)C

Isomeric SMILES

CC1=C(C(=O)N(N1)C2=C(C=C(C=C2)S(=O)(=O)O)[18F])/C=C/C=C/C=C/C=C\3/C(=NN(C3=O)C4=C(C=C(C=C4)S(=O)(=O)O)[18F])C

InChI

InChI=1S/C27H22F2N4O8S2/c1-16-20(26(34)32(30-16)24-12-10-18(14-22(24)28)42(36,37)38)8-6-4-3-5-7-9-21-17(2)31-33(27(21)35)25-13-11-19(15-23(25)29)43(39,40)41/h3-15,30H,1-2H3,(H,36,37,38)(H,39,40,41)/b4-3+,7-5+,8-6+,21-9-/i28-1,29-1