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

Systemtic Name: 3-[3,5-bis(methylsulfanyl)pentalen-1-yl]quinoline; zirconium(2+); dichloride Openeye Name: 3-[3,5-bis(methylsulfanyl)pentalen-1-yl]quinoline; zirconium(2+); dichloride CAS Name: 3-[3,5-bis(methylthio)-1-pentalenyl]quinoline; zirconium(2+); dichloride IUPAC Name: 3-[3,5-bis(methylsulfanyl)pentalen-1-yl]quinoline; zirconium(2+); dichloride Traditional Name: 3-[3,5-bis(methylthio)pentalen-1-yl]quinoline; zirconium(2+); dichloride Formula: C38H30Cl2N2S4Zr MolecularWeight: 805.0482

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C(C2=C1)SC)C3=CC4=CC=CC=C4N=C3.CSC1=CC2=C(C=C(C2=C1)SC)C3=CC4=CC=CC=C4N=C3.[Cl-].[Cl-].[Zr+2]

Isomeric SMILES

CSC1=CC2=C(C=C(C2=C1)SC)C3=CC4=CC=CC=C4N=C3.CSC1=CC2=C(C=C(C2=C1)SC)C3=CC4=CC=CC=C4N=C3.[Cl-].[Cl-].[Zr+2]

InChI

InChI=1S/2C19H15NS2.2ClH.Zr/c2*1-21-14-8-16-15(10-19(22-2)17(16)9-14)13-7-12-5-3-4-6-18(12)20-11-13;;;/h2*3-11H,1-2H3;2*1H;/q;;;;+2/p-2