1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-methylsulfanyl-cyclohexa-1,3-diene; titanium(2+); dichloride

Systemtic Name: 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-methylsulfanyl-cyclohexa-1,3-diene; titanium(2+); dichloride Openeye Name: 1-tert-butyl-6-(1-cyclopenta-1,4-dien-1-yl-1-methyl-ethyl)-3-methyl-6-methylsulfanyl-cyclohexa-1,3-diene; titanium(2+); dichloride CAS Name: 1-tert-butyl-6-[2-(1-cyclopenta-1,4-dienyl)propan-2-yl]-3-methyl-6-(methylthio)cyclohexa-1,3-diene; titanium(2+); dichloride IUPAC Name: 1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methyl-6-methylsulfanylcyclohexa-1,3-diene; titanium(2+); dichloride Traditional Name: 1-tert-butyl-6-(1-cyclopenta-1,4-dien-1-yl-1-methyl-ethyl)-3-methyl-6-(methylthio)cyclohexa-1,3-diene; titanium(2+); dichloride Formula: C40H58Cl2S2Ti2 MolecularWeight: 769.65852

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CCC(C(=C1)C(C)(C)C)(C(C)(C)C2=[C-]CC=C2)SC.CC1=CCC(C(=C1)C(C)(C)C)(C(C)(C)C2=[C-]CC=C2)SC.[Cl-].[Cl-].[Ti+2].[Ti+2]

Isomeric SMILES

CC1=CCC(C(=C1)C(C)(C)C)(C(C)(C)C2=[C-]CC=C2)SC.CC1=CCC(C(=C1)C(C)(C)C)(C(C)(C)C2=[C-]CC=C2)SC.[Cl-].[Cl-].[Ti+2].[Ti+2]

InChI

InChI=1S/2C20H29S.2ClH.2Ti/c2*1-15-12-13-20(21-7,17(14-15)18(2,3)4)19(5,6)16-10-8-9-11-16;;;;/h2*8,10,12,14H,9,13H2,1-7H3;2*1H;;/q2*-1;;;2*+2/p-2