2-methyl-5-[2-(5-methyl-3-phenyl-1-pyridin-3-yl-6-sulfanylidene-3a,4-dihydropentalen-4-id-2-yl)propan-2-yl]-4-phenyl-6-pyridin-3-yl-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride

Systemtic Name: 2-methyl-5-[2-(5-methyl-3-phenyl-1-pyridin-3-yl-6-sulfanylidene-3a,4-dihydropentalen-4-id-2-yl)propan-2-yl]-4-phenyl-6-pyridin-3-yl-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride Openeye Name: 2-methyl-5-[1-methyl-1-[5-methyl-3-phenyl-1-(3-pyridyl)-6-thioxo-3a,4-dihydropentalen-4-id-2-yl]ethyl]-4-phenyl-6-(3-pyridyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride CAS Name: 2-methyl-5-[2-[5-methyl-3-phenyl-1-(3-pyridinyl)-6-sulfanylidene-3a,4-dihydropentalen-4-id-2-yl]propan-2-yl]-4-phenyl-6-(3-pyridinyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride IUPAC Name: 2-methyl-5-[2-(5-methyl-3-phenyl-1-pyridin-3-yl-6-sulfanylidene-3a,4-dihydropentalen-4-id-2-yl)propan-2-yl]-4-phenyl-6-pyridin-3-yl-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride Traditional Name: 2-methyl-5-[1-methyl-1-[5-methyl-3-phenyl-1-(3-pyridyl)-6-thioxo-3a,4-dihydropentalen-4-id-2-yl]ethyl]-4-phenyl-6-(3-pyridyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride Formula: C43H32Cl2N2S2Zr MolecularWeight: 802.98758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[C-]C2C(=C(C(=C2C1=S)C3=CN=CC=C3)C(C)(C)C4=C(C5[C-]=C(C(=S)C5=C4C6=CN=CC=C6)C)C7=CC=CC=C7)C8=CC=CC=C8.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CC1=[C-]C2C(=C(C(=C2C1=S)C3=CN=CC=C3)C(C)(C)C4=C(C5[C-]=C(C(=S)C5=C4C6=CN=CC=C6)C)C7=CC=CC=C7)C8=CC=CC=C8.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/C43H32N2S2.2ClH.Zr/c1-25-21-31-33(27-13-7-5-8-14-27)39(35(37(31)41(25)46)29-17-11-19-44-23-29)43(3,4)40-34(28-15-9-6-10-16-28)32-22-26(2)42(47)38(32)36(40)30-18-12-20-45-24-30;;;/h5-20,23-24,31-32H,1-4H3;2*1H;/q-2;;;+4/p-2