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

Systemtic Name: 1-phenyl-3,5-bis(propylsulfanyl)pentalene; zirconium(2+); dichloride Openeye Name: 1-phenyl-3,5-bis(propylsulfanyl)pentalene; zirconium(2+); dichloride CAS Name: 1-phenyl-3,5-bis(propylthio)pentalene; zirconium(2+); dichloride IUPAC Name: 1-phenyl-3,5-bis(propylsulfanyl)pentalene; zirconium(2+); dichloride Traditional Name: 1-phenyl-3,5-bis(propylthio)pentalene; zirconium(2+); dichloride Formula: C40H44Cl2S4Zr MolecularWeight: 815.16736

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=CC2=C(C=C(C2=C1)SCCC)C3=CC=CC=C3.CCCSC1=CC2=C(C=C(C2=C1)SCCC)C3=CC=CC=C3.[Cl-].[Cl-].[Zr+2]

Isomeric SMILES

CCCSC1=CC2=C(C=C(C2=C1)SCCC)C3=CC=CC=C3.CCCSC1=CC2=C(C=C(C2=C1)SCCC)C3=CC=CC=C3.[Cl-].[Cl-].[Zr+2]

InChI

InChI=1S/2C20H22S2.2ClH.Zr/c2*1-3-10-21-16-12-18-17(15-8-6-5-7-9-15)14-20(19(18)13-16)22-11-4-2;;;/h2*5-9,12-14H,3-4,10-11H2,1-2H3;2*1H;/q;;;;+2/p-2