tetrasodium 2-[2,4,5,7-tetrakis(bromanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate

Systemtic Name: tetrasodium 2-[2,4,5,7-tetrakis(bromanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate Openeye Name: tetrasodium 2-(2,4,5,7-tetrabromo-3-oxido-6-oxo-xanthen-9-yl)benzoate CAS Name: tetrasodium 2-(2,4,5,7-tetrabromo-3-oxido-6-oxo-9-xanthenyl)benzoate IUPAC Name: tetrasodium 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate Traditional Name: tetrasodium 2-(2,4,5,7-tetrabromo-3-keto-6-oxido-xanthen-9-yl)benzoate Formula: C40H12Br8Na4O10 MolecularWeight: 1383.70836

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/2C20H8Br4O5.4Na/c2*21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;;;/h2*1-6,25H,(H,27,28);;;;/q;;4*+1/p-4