[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride

C35H52Cl2O2Si2Zr — CID 173219967

IUPAC[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C35H52O2Si2.2ClH.Zr/c1-7-38(8-2,9-3)36-27-25-35(26-28-37-39(10-4,11-5)12-6,33-23-21-29-17-13-15-19-31(29)33)34-24-22-30-18-14-16-20-32(30)34;;;/h13-24,31,34H,7-12,25-28H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyCVDCQQZTPIYUBS-UHFFFAOYSA-L
MW723.10 g/mol
LogP4.22
Rot. Bonds16

About [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride

[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride (PubChem CID 173219967) has the molecular formula C35H52Cl2O2Si2Zr and a molecular weight of 723.10 g/mol. Its IUPAC name is [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
PubChem CID173219967
Molecular FormulaC35H52Cl2O2Si2Zr
Molecular Weight723.10 g/mol
Exact Mass720.19
IUPAC Name[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C35H52O2Si2.2ClH.Zr/c1-7-38(8-2,9-3)36-27-25-35(26-28-37-39(10-4,11-5)12-6,33-23-21-29-17-13-15-19-31(29)33)34-24-22-30-18-14-16-20-32(30)34;;;/h13-24,31,34H,7-12,25-28H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyCVDCQQZTPIYUBS-UHFFFAOYSA-L
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.10
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The IUPAC name of [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride (CID 173219967) is [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride is CC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The InChIKey is CVDCQQZTPIYUBS-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H52O2Si2.2ClH.Zr/c1-7-38(8-2,9-3)36-27-25-35(26-28-37-39(10-4,11-5)12-6,33-23-21-29-17-13-15-19-31(29)33)34-24-22-30-18-14-16-20-32(30)34;;;/h13-24,31,34H,7-12,25-28H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride has a molecular weight of 723.10 g/mol, XLogP of 4.22, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 173219967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).