2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

C47H56Cl2SiZr-2 — CID 161287705

IUPAC2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C23H27.C22H23.C2H6Si.2ClH.Zr/c1-6-16(2)19-14-18-8-7-9-21(22(18)15-19)17-10-12-20(13-11-17)23(3,4)5;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h7-16H,6H2,1-5H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyAFOQLMXICLVKPE-UHFFFAOYSA-L
MW811.18 g/mol
LogP8.41
Rot. Bonds5

About 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (PubChem CID 161287705) has the molecular formula C47H56Cl2SiZr-2 and a molecular weight of 811.18 g/mol. Its IUPAC name is 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
PubChem CID161287705
Molecular FormulaC47H56Cl2SiZr-2
Molecular Weight811.18 g/mol
Exact Mass808.26
IUPAC Name2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C23H27.C22H23.C2H6Si.2ClH.Zr/c1-6-16(2)19-14-18-8-7-9-21(22(18)15-19)17-10-12-20(13-11-17)23(3,4)5;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h7-16H,6H2,1-5H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyAFOQLMXICLVKPE-UHFFFAOYSA-L
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.18
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (CID 161287705) is 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is CCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is AFOQLMXICLVKPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27.C22H23.C2H6Si.2ClH.Zr/c1-6-16(2)19-14-18-8-7-9-21(22(18)15-19)17-10-12-20(13-11-17)23(3,4)5;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h7-16H,6H2,1-5H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 811.18 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 161287705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).