2-methyl-5-[4-(4-propan-2-ylphenyl)-1,2-dihydroinden-2-id-1-yl]thiophene; zirconium(4+); dichloride

Systemtic Name: 2-methyl-5-[4-(4-propan-2-ylphenyl)-1,2-dihydroinden-2-id-1-yl]thiophene; zirconium(4+); dichloride Openeye Name: 2-[4-(4-isopropylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methyl-thiophene; zirconium(4+); dichloride CAS Name: 2-methyl-5-[4-(4-propan-2-ylphenyl)-1,2-dihydroinden-2-id-1-yl]thiophene; zirconium(4+); dichloride IUPAC Name: 2-methyl-5-[4-(4-propan-2-ylphenyl)-1,2-dihydroinden-2-id-1-yl]thiophene; zirconium(4+); dichloride Traditional Name: 2-methyl-5-(4-p-cumenyl-1,2-dihydroinden-2-id-1-yl)thiophene; zirconium(4+); dichloride Formula: C46H42Cl2S2Zr MolecularWeight: 821.08568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C2[C-]=CC3=C(C=CC=C23)C4=CC=C(C=C4)C(C)C.CC1=CC=C(S1)C2[C-]=CC3=C(C=CC=C23)C4=CC=C(C=C4)C(C)C.[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

CC1=CC=C(S1)C2[C-]=CC3=C(C=CC=C23)C4=CC=C(C=C4)C(C)C.CC1=CC=C(S1)C2[C-]=CC3=C(C=CC=C23)C4=CC=C(C=C4)C(C)C.[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/2C23H21S.2ClH.Zr/c2*1-15(2)17-8-10-18(11-9-17)19-5-4-6-20-21(19)12-13-22(20)23-14-7-16(3)24-23;;;/h2*4-12,14-15,22H,1-3H3;2*1H;/q2*-1;;;+4/p-2