2,3,4,5-tetrakis(chloranyl)-6-[2,4,5,7-tetrakis(bromanyl)-3,6-bis(oxidanyl)-9H-xanthen-9-yl]benzoate; zirconium(4+)

Systemtic Name: 2,3,4,5-tetrakis(chloranyl)-6-[2,4,5,7-tetrakis(bromanyl)-3,6-bis(oxidanyl)-9H-xanthen-9-yl]benzoate; zirconium(4+) Openeye Name: 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoate; zirconium(4+) CAS Name: 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoate; zirconium(4+) IUPAC Name: 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoate; zirconium(4+) Traditional Name: 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoate; zirconium(4+) Formula: C80H20Br16Cl16O20Zr MolecularWeight: 3237.9388

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Descriptors Computed from Structure

Canonical SMILES:

C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Zr+4]

Isomeric SMILES

C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Zr+4]

InChI

InChI=1S/4C20H6Br4Cl4O5.Zr/c4*21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;/h4*1-2,7,29-30H,(H,31,32);/q;;;;+4/p-4