7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

C48H60Cl2SiZr-2 — CID 159321483

IUPAC7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c12.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/C24H29.C22H25.C2H6Si.2ClH.Zr/c1-6-7-8-18-11-14-21(23-16-17(2)15-22(18)23)19-9-12-20(13-10-19)24(3,4)5;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-3-2;;;/h9-16H,6-8H2,1-5H3;6-15H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUHLJZUBXYQDOSN-UHFFFAOYSA-L
MW827.22 g/mol
LogP8.61
Rot. Bonds6

About 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (PubChem CID 159321483) has the molecular formula C48H60Cl2SiZr-2 and a molecular weight of 827.22 g/mol. Its IUPAC name is 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
PubChem CID159321483
Molecular FormulaC48H60Cl2SiZr-2
Molecular Weight827.22 g/mol
Exact Mass824.29
IUPAC Name7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c12.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/C24H29.C22H25.C2H6Si.2ClH.Zr/c1-6-7-8-18-11-14-21(23-16-17(2)15-22(18)23)19-9-12-20(13-10-19)24(3,4)5;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-3-2;;;/h9-16H,6-8H2,1-5H3;6-15H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUHLJZUBXYQDOSN-UHFFFAOYSA-L
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.22
LogP ≤ 58.61
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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Related Compounds

1-(7-butyl-2-methyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;dichloride
CID 159830116
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4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
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4-(4-tert-butylphenyl)-2,6-dimethyl-1H-inden-1-ide;4-(2,5-dimethylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
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2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
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CID 159487976

Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (CID 159321483) is 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1ccc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c12.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is UHLJZUBXYQDOSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.C22H25.C2H6Si.2ClH.Zr/c1-6-7-8-18-11-14-21(23-16-17(2)15-22(18)23)19-9-12-20(13-10-19)24(3,4)5;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-3-2;;;/h9-16H,6-8H2,1-5H3;6-15H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 827.22 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 159321483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).