dialuminum 2,3,4-tris[4,5-bis(bromanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate

Systemtic Name: dialuminum 2,3,4-tris[4,5-bis(bromanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate Openeye Name: dialuminum 2,3,4-tris(4,5-dibromo-3-oxido-6-oxo-xanthen-9-yl)benzoate CAS Name: dialuminum 2,3,4-tris(4,5-dibromo-3-oxido-6-oxo-9-xanthenyl)benzoate IUPAC Name: dialuminum 2,3,4-tris(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate Traditional Name: dialuminum 2,3,4-tris(4,5-dibromo-3-keto-6-oxido-xanthen-9-yl)benzoate Formula: C46H14Al2Br6O11+2 MolecularWeight: 1275.983836

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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-].[Al+3].[Al+3]

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-].[Al+3].[Al+3]

InChI

InChI=1S/C46H18Br6O11.2Al/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);;/q;2*+3/p-4