1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methylsulfanyl-cyclohexa-1,3-diene; titanium(2+); dichloride

Systemtic Name: 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methylsulfanyl-cyclohexa-1,3-diene; titanium(2+); dichloride Openeye Name: 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methylsulfanyl-cyclohexa-1,3-diene; titanium(2+); dichloride CAS Name: 1,3-ditert-butyl-6-(1-cyclopenta-1,4-dienylmethyl)-6-(methylthio)cyclohexa-1,3-diene; titanium(2+); dichloride IUPAC Name: 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methylsulfanylcyclohexa-1,3-diene; titanium(2+); dichloride Traditional Name: 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-(methylthio)cyclohexa-1,3-diene; titanium(2+); dichloride Formula: C42H62Cl2S2Ti2 MolecularWeight: 797.71168

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CCC(C(=C1)C(C)(C)C)(CC2=[C-]CC=C2)SC.CC(C)(C)C1=CCC(C(=C1)C(C)(C)C)(CC2=[C-]CC=C2)SC.[Cl-].[Cl-].[Ti+2].[Ti+2]

Isomeric SMILES

CC(C)(C)C1=CCC(C(=C1)C(C)(C)C)(CC2=[C-]CC=C2)SC.CC(C)(C)C1=CCC(C(=C1)C(C)(C)C)(CC2=[C-]CC=C2)SC.[Cl-].[Cl-].[Ti+2].[Ti+2]

InChI

InChI=1S/2C21H31S.2ClH.2Ti/c2*1-19(2,3)17-12-13-21(22-7,15-16-10-8-9-11-16)18(14-17)20(4,5)6;;;;/h2*8,10,12,14H,9,13,15H2,1-7H3;2*1H;;/q2*-1;;;2*+2/p-2