2,3,4-tris[4,5-bis(bromanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid

Systemtic Name: 2,3,4-tris[4,5-bis(bromanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 2,3,4-tris(4,5-dibromo-3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 2,3,4-tris(4,5-dibromo-3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 2,3,4-tris(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 2,3,4-tris(4,5-dibromo-3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C46H18Br6O11 MolecularWeight: 1226.05252

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br)C5=C6C=CC(=O)C(=C6OC7=C5C=CC(=C7Br)O)Br)C8=C9C=CC(=O)C(=C9OC1=C8C=CC(=C1Br)O)Br)C(=O)O

Isomeric SMILES

C1=CC(=C(C(=C1C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br)C5=C6C=CC(=O)C(=C6OC7=C5C=CC(=C7Br)O)Br)C8=C9C=CC(=O)C(=C9OC1=C8C=CC(=C1Br)O)Br)C(=O)O

InChI

InChI=1S/C46H18Br6O11/c47-34-23(53)9-3-16-29(17-4-10-24(54)35(48)41(17)61-40(16)34)15-1-2-22(46(59)60)33(31-20-7-13-27(57)38(51)44(20)63-45-21(31)8-14-28(58)39(45)52)32(15)30-18-5-11-25(55)36(49)42(18)62-43-19(30)6-12-26(56)37(43)50/h1-14,53,55,57H,(H,59,60)