bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride

C56H68Cl2Si2Zr-4 — CID 87595898

IUPACbis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride
SMILESCCCCc1c([Si](C)(C)c2[cH-]c3ccccc3c2CCCC)[cH-]c2ccccc12.CCCCc1c([Si](C)(C)c2[cH-]c3ccccc3c2CCCC)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C28H34Si.2ClH.Zr/c2*1-5-7-15-25-23-17-11-9-13-21(23)19-27(25)29(3,4)28-20-22-14-10-12-18-24(22)26(28)16-8-6-2;;;/h2*9-14,17-20H,5-8,15-16H2,1-4H3;2*1H;/q2*-2;;;+2/p-2
InChIKeyYGMHLJUEVLYEMY-UHFFFAOYSA-L
MW959.46 g/mol
LogP7.88
Rot. Bonds16

About bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride

bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride (PubChem CID 87595898) has the molecular formula C56H68Cl2Si2Zr-4 and a molecular weight of 959.46 g/mol. Its IUPAC name is bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride
PubChem CID87595898
Molecular FormulaC56H68Cl2Si2Zr-4
Molecular Weight959.46 g/mol
Exact Mass956.33
IUPAC Namebis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride
SMILESCCCCc1c([Si](C)(C)c2[cH-]c3ccccc3c2CCCC)[cH-]c2ccccc12.CCCCc1c([Si](C)(C)c2[cH-]c3ccccc3c2CCCC)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C28H34Si.2ClH.Zr/c2*1-5-7-15-25-23-17-11-9-13-21(23)19-27(25)29(3,4)28-20-22-14-10-12-18-24(22)26(28)16-8-6-2;;;/h2*9-14,17-20H,5-8,15-16H2,1-4H3;2*1H;/q2*-2;;;+2/p-2
InChIKeyYGMHLJUEVLYEMY-UHFFFAOYSA-L
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.46
LogP ≤ 57.88
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(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride?
The IUPAC name of bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride (CID 87595898) is bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride.
What is the SMILES notation for bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride?
The canonical SMILES for bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride is CCCCc1c([Si](C)(C)c2[cH-]c3ccccc3c2CCCC)[cH-]c2ccccc12.CCCCc1c([Si](C)(C)c2[cH-]c3ccccc3c2CCCC)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride?
The InChIKey is YGMHLJUEVLYEMY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H34Si.2ClH.Zr/c2*1-5-7-15-25-23-17-11-9-13-21(23)19-27(25)29(3,4)28-20-22-14-10-12-18-24(22)26(28)16-8-6-2;;;/h2*9-14,17-20H,5-8,15-16H2,1-4H3;2*1H;/q2*-2;;;+2/p-2.
What are the key properties of bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride?
bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride has a molecular weight of 959.46 g/mol, XLogP of 7.88, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(3-butyl-1H-inden-1-id-2-yl)-dimethylsilane);zirconium(2+);dichloride is sourced from PubChem (CID 87595898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).