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

Systemtic Name: 4-phenyl-5-[2-(3-phenyl-1,5-dipyridin-3-yl-6-sulfanylidene-3a,4-dihydropentalen-4-id-2-yl)propan-2-yl]-2,6-dipyridin-3-yl-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride Openeye Name: 5-[1-methyl-1-[3-phenyl-1,5-bis(3-pyridyl)-6-thioxo-3a,4-dihydropentalen-4-id-2-yl]ethyl]-4-phenyl-2,6-bis(3-pyridyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride CAS Name: 4-phenyl-5-[2-[3-phenyl-1,5-bis(3-pyridinyl)-6-sulfanylidene-3a,4-dihydropentalen-4-id-2-yl]propan-2-yl]-2,6-bis(3-pyridinyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride IUPAC Name: 4-phenyl-5-[2-(3-phenyl-1,5-dipyridin-3-yl-6-sulfanylidene-3a,4-dihydropentalen-4-id-2-yl)propan-2-yl]-2,6-dipyridin-3-yl-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride Traditional Name: 5-[1-methyl-1-[3-phenyl-1,5-bis(3-pyridyl)-6-thioxo-3a,4-dihydropentalen-4-id-2-yl]ethyl]-4-phenyl-2,6-bis(3-pyridyl)-3,3a-dihydropentalen-3-ide-1-thione; zirconium(4+); dichloride Formula: C51H34Cl2N4S2Zr MolecularWeight: 929.10246

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=C(C2[C-]=C(C(=S)C2=C1C3=CN=CC=C3)C4=CN=CC=C4)C5=CC=CC=C5)C6=C(C7[C-]=C(C(=S)C7=C6C8=CN=CC=C8)C9=CN=CC=C9)C1=CC=CC=C1.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CC(C)(C1=C(C2[C-]=C(C(=S)C2=C1C3=CN=CC=C3)C4=CN=CC=C4)C5=CC=CC=C5)C6=C(C7[C-]=C(C(=S)C7=C6C8=CN=CC=C8)C9=CN=CC=C9)C1=CC=CC=C1.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/C51H34N4S2.2ClH.Zr/c1-51(2,47-41(31-13-5-3-6-14-31)39-25-37(33-17-9-21-52-27-33)49(56)45(39)43(47)35-19-11-23-54-29-35)48-42(32-15-7-4-8-16-32)40-26-38(34-18-10-22-53-28-34)50(57)46(40)44(48)36-20-12-24-55-30-36;;;/h3-24,27-30,39-40H,1-2H3;2*1H;/q-2;;;+4/p-2