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

Systemtic Name: 1-tert-butyl-6-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-cyclohexa-1,3-diene; titanium(2+); dichloride Openeye Name: 1-tert-butyl-6-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-cyclohexa-1,3-diene; titanium(2+); dichloride CAS Name: 1-tert-butyl-6-(butylthio)-6-(1-cyclopenta-1,4-dienylmethyl)-3-methylcyclohexa-1,3-diene; titanium(2+); dichloride IUPAC Name: 1-tert-butyl-6-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methylcyclohexa-1,3-diene; titanium(2+); dichloride Traditional Name: 1-tert-butyl-6-(butylthio)-6-(cyclopenta-1,4-dien-1-ylmethyl)-3-methyl-cyclohexa-1,3-diene; titanium(2+); dichloride Formula: C42H62Cl2S2Ti2 MolecularWeight: 797.71168

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1(CC=C(C=C1C(C)(C)C)C)CC2=[C-]CC=C2.CCCCSC1(CC=C(C=C1C(C)(C)C)C)CC2=[C-]CC=C2.[Cl-].[Cl-].[Ti+2].[Ti+2]

Isomeric SMILES

CCCCSC1(CC=C(C=C1C(C)(C)C)C)CC2=[C-]CC=C2.CCCCSC1(CC=C(C=C1C(C)(C)C)C)CC2=[C-]CC=C2.[Cl-].[Cl-].[Ti+2].[Ti+2]

InChI

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