aluminum 5,7-bis(methylsulfanyl)-9-oxidanylidene-xanthene-2-carboxylate

Systemtic Name: aluminum 5,7-bis(methylsulfanyl)-9-oxidanylidene-xanthene-2-carboxylate Openeye Name: aluminum 5,7-bis(methylsulfanyl)-9-oxo-xanthene-2-carboxylate CAS Name: aluminum 5,7-bis(methylthio)-9-oxo-2-xanthenecarboxylate IUPAC Name: aluminum 5,7-bis(methylsulfanyl)-9-oxoxanthene-2-carboxylate Traditional Name: aluminum 9-keto-5,7-bis(methylthio)xanthene-2-carboxylate Formula: C48H33AlO12S6 MolecularWeight: 1021.139958

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.[Al+3]

Isomeric SMILES

CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.[Al+3]

InChI

InChI=1S/3C16H12O4S2.Al/c3*1-21-9-6-11-14(17)10-5-8(16(18)19)3-4-12(10)20-15(11)13(7-9)22-2;/h3*3-7H,1-2H3,(H,18,19);/q;;;+3/p-3