2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-ethyl-thiophene; titanium(4+); dichloride

Systemtic Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-ethyl-thiophene; titanium(4+); dichloride Openeye Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-ethyl-thiophene; titanium(4+); dichloride CAS Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-ethylthiophene; titanium(4+); dichloride IUPAC Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-ethylthiophene; titanium(4+); dichloride Traditional Name: 2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-ethyl-thiophene; titanium(4+); dichloride Formula: C50H50Cl2S2Ti MolecularWeight: 833.835

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)(C)C.CCC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)(C)C.[Cl-].[Cl-].[Ti+4]

Isomeric SMILES

CCC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)(C)C.CCC1=CC=C(S1)C2=CC3=C([CH-]2)C=CC=C3C4=CC=C(C=C4)C(C)(C)C.[Cl-].[Cl-].[Ti+4]

InChI

InChI=1S/2C25H25S.2ClH.Ti/c2*1-5-21-13-14-24(26-21)19-15-18-7-6-8-22(23(18)16-19)17-9-11-20(12-10-17)25(2,3)4;;;/h2*6-16H,5H2,1-4H3;2*1H;/q2*-1;;;+4/p-2