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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=CC2=C(C=C(C2=C1)SCCCC)C3=CC=CC=C3.CCCCSC1=CC2=C(C=C(C2=C1)SCCCC)C3=CC=CC=C3.[Cl-].[Cl-].[Zr+2]

Isomeric SMILES

CCCCSC1=CC2=C(C=C(C2=C1)SCCCC)C3=CC=CC=C3.CCCCSC1=CC2=C(C=C(C2=C1)SCCCC)C3=CC=CC=C3.[Cl-].[Cl-].[Zr+2]

InChI

InChI=1S/2C22H26S2.2ClH.Zr/c2*1-3-5-12-23-18-14-20-19(17-10-8-7-9-11-17)16-22(21(20)15-18)24-13-6-4-2;;;/h2*7-11,14-16H,3-6,12-13H2,1-2H3;2*1H;/q;;;;+2/p-2