1,5-bis(tert-butylsulfanyl)-3-phenyl-pentalene; zirconium(2+); dichloride

Systemtic Name: 1,5-bis(tert-butylsulfanyl)-3-phenyl-pentalene; zirconium(2+); dichloride Openeye Name: 1,5-bis(tert-butylsulfanyl)-3-phenyl-pentalene; zirconium(2+); dichloride CAS Name: 1,5-bis(tert-butylthio)-3-phenylpentalene; zirconium(2+); dichloride IUPAC Name: 1,5-bis(tert-butylsulfanyl)-3-phenylpentalene; zirconium(2+); dichloride Traditional Name: 1,5-bis(tert-butylthio)-3-phenyl-pentalene; zirconium(2+); dichloride Formula: C44H52Cl2S4Zr MolecularWeight: 871.27368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)SC1=CC2=C(C=C(C2=C1)SC(C)(C)C)C3=CC=CC=C3.CC(C)(C)SC1=CC2=C(C=C(C2=C1)SC(C)(C)C)C3=CC=CC=C3.[Cl-].[Cl-].[Zr+2]

Isomeric SMILES

CC(C)(C)SC1=CC2=C(C=C(C2=C1)SC(C)(C)C)C3=CC=CC=C3.CC(C)(C)SC1=CC2=C(C=C(C2=C1)SC(C)(C)C)C3=CC=CC=C3.[Cl-].[Cl-].[Zr+2]

InChI

InChI=1S/2C22H26S2.2ClH.Zr/c2*1-21(2,3)23-16-12-18-17(15-10-8-7-9-11-15)14-20(19(18)13-16)24-22(4,5)6;;;/h2*7-14H,1-6H3;2*1H;/q;;;;+2/p-2