[3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride

C27H48Cl2O2Si2Zr — CID 18622682

IUPAC[3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(C1=CC=CC1)C1=CC=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C27H48O2Si2.2ClH.Zr/c1-7-30(8-2,9-3)28-23-21-27(25-17-13-14-18-25,26-19-15-16-20-26)22-24-29-31(10-4,11-5)12-6;;;/h13-17,19H,7-12,18,20-24H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyDQTLKSGFOLKVDV-UHFFFAOYSA-L
MW622.98 g/mol
LogP2.57
Rot. Bonds16

About [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride

[3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride (PubChem CID 18622682) has the molecular formula C27H48Cl2O2Si2Zr and a molecular weight of 622.98 g/mol. Its IUPAC name is [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
PubChem CID18622682
Molecular FormulaC27H48Cl2O2Si2Zr
Molecular Weight622.98 g/mol
Exact Mass620.16
IUPAC Name[3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(C1=CC=CC1)C1=CC=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C27H48O2Si2.2ClH.Zr/c1-7-30(8-2,9-3)28-23-21-27(25-17-13-14-18-25,26-19-15-16-20-26)22-24-29-31(10-4,11-5)12-6;;;/h13-17,19H,7-12,18,20-24H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyDQTLKSGFOLKVDV-UHFFFAOYSA-L
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.98
LogP ≤ 52.57
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 [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The IUPAC name of [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride (CID 18622682) is [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride is CC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(C1=CC=CC1)C1=CC=CC1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The InChIKey is DQTLKSGFOLKVDV-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H48O2Si2.2ClH.Zr/c1-7-30(8-2,9-3)28-23-21-27(25-17-13-14-18-25,26-19-15-16-20-26)22-24-29-31(10-4,11-5)12-6;;;/h13-17,19H,7-12,18,20-24H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
[3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride has a molecular weight of 622.98 g/mol, XLogP of 2.57, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-di(cyclopenta-1,3-dien-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).