2-methyl-4-phenyl-6-pyridin-3-yl-3,3a-dihydropentalen-3-ide-1-thione; zirconium(3+); dichloride

Systemtic Name: 2-methyl-4-phenyl-6-pyridin-3-yl-3,3a-dihydropentalen-3-ide-1-thione; zirconium(3+); dichloride Openeye Name: 2-methyl-4-phenyl-6-(3-pyridyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(3+); dichloride CAS Name: 2-methyl-4-phenyl-6-(3-pyridinyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(3+); dichloride IUPAC Name: 2-methyl-4-phenyl-6-pyridin-3-yl-3,3a-dihydropentalen-3-ide-1-thione; zirconium(3+); dichloride Traditional Name: 2-methyl-4-phenyl-6-(3-pyridyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(3+); dichloride Formula: C20H14Cl2NSZr MolecularWeight: 462.52686

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[C-]C2C(=CC(=C2C1=S)C3=CN=CC=C3)C4=CC=CC=C4.[Cl-].[Cl-].[Zr+3]

Isomeric SMILES

CC1=[C-]C2C(=CC(=C2C1=S)C3=CN=CC=C3)C4=CC=CC=C4.[Cl-].[Cl-].[Zr+3]

InChI

InChI=1S/C20H14NS.2ClH.Zr/c1-13-10-18-16(14-6-3-2-4-7-14)11-17(19(18)20(13)22)15-8-5-9-21-12-15;;;/h2-9,11-12,18H,1H3;2*1H;/q-1;;;+3/p-2