5-[3,5-bis(methylsulfanyl)pentalen-1-yl]pyrimidine; zirconium(2+); dichloride

Systemtic Name: 5-[3,5-bis(methylsulfanyl)pentalen-1-yl]pyrimidine; zirconium(2+); dichloride Openeye Name: 5-[3,5-bis(methylsulfanyl)pentalen-1-yl]pyrimidine; zirconium(2+); dichloride CAS Name: 5-[3,5-bis(methylthio)-1-pentalenyl]pyrimidine; zirconium(2+); dichloride IUPAC Name: 5-[3,5-bis(methylsulfanyl)pentalen-1-yl]pyrimidine; zirconium(2+); dichloride Traditional Name: 5-[3,5-bis(methylthio)pentalen-1-yl]pyrimidine; zirconium(2+); dichloride Formula: C28H24Cl2N4S4Zr MolecularWeight: 706.90696

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C(C2=C1)SC)C3=CN=CN=C3.CSC1=CC2=C(C=C(C2=C1)SC)C3=CN=CN=C3.[Cl-].[Cl-].[Zr+2]

Isomeric SMILES

CSC1=CC2=C(C=C(C2=C1)SC)C3=CN=CN=C3.CSC1=CC2=C(C=C(C2=C1)SC)C3=CN=CN=C3.[Cl-].[Cl-].[Zr+2]

InChI

InChI=1S/2C14H12N2S2.2ClH.Zr/c2*1-17-10-3-12-11(9-6-15-8-16-7-9)5-14(18-2)13(12)4-10;;;/h2*3-8H,1-2H3;2*1H;/q;;;;+2/p-2