bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C32H44Cl2SiZr-2 — CID 157327552

IUPACbis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESCCC(C)c1ccc(C)c2[cH-]c(C)cc12.CCC(C)c1ccc(C)c2[cH-]c(C)cc12.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C15H19.C2H6Si.2ClH.Zr/c2*1-5-11(3)13-7-6-12(4)14-8-10(2)9-15(13)14;1-3-2;;;/h2*6-9,11H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMMEVGDCXEYAJTQ-UHFFFAOYSA-L
MW618.92 g/mol
LogP4.17
Rot. Bonds4

About bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 157327552) has the molecular formula C32H44Cl2SiZr-2 and a molecular weight of 618.92 g/mol. Its IUPAC name is bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
PubChem CID157327552
Molecular FormulaC32H44Cl2SiZr-2
Molecular Weight618.92 g/mol
Exact Mass616.16
IUPAC Namebis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESCCC(C)c1ccc(C)c2[cH-]c(C)cc12.CCC(C)c1ccc(C)c2[cH-]c(C)cc12.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C15H19.C2H6Si.2ClH.Zr/c2*1-5-11(3)13-7-6-12(4)14-8-10(2)9-15(13)14;1-3-2;;;/h2*6-9,11H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMMEVGDCXEYAJTQ-UHFFFAOYSA-L
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.92
LogP ≤ 54.17
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 bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 157327552) is bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is CCC(C)c1ccc(C)c2[cH-]c(C)cc12.CCC(C)c1ccc(C)c2[cH-]c(C)cc12.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is MMEVGDCXEYAJTQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H19.C2H6Si.2ClH.Zr/c2*1-5-11(3)13-7-6-12(4)14-8-10(2)9-15(13)14;1-3-2;;;/h2*6-9,11H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 618.92 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 157327552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).