[3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride

C59H52Cl2O2Si2Zr — CID 18622601

IUPAC[3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
SMILESC1=CC(C(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C2C=Cc3ccccc32)c2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C59H52O2Si2.2ClH.Zr/c1-7-25-49(26-8-1)62(50-27-9-2-10-28-50,51-29-11-3-12-30-51)60-45-43-59(57-41-39-47-23-19-21-37-55(47)57,58-42-40-48-24-20-22-38-56(48)58)44-46-61-63(52-31-13-4-14-32-52,53-33-15-5-16-34-53)54-35-17-6-18-36-54;;;/h1-42,57-58H,43-46H2;2*1H;/q;;;+2/p-2
InChIKeyYTDDNDRNPRLRNL-UHFFFAOYSA-L
MW1011.37 g/mol
LogP3.75
Rot. Bonds16

About [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride

[3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride (PubChem CID 18622601) has the molecular formula C59H52Cl2O2Si2Zr and a molecular weight of 1011.37 g/mol. Its IUPAC name is [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
PubChem CID18622601
Molecular FormulaC59H52Cl2O2Si2Zr
Molecular Weight1011.37 g/mol
Exact Mass1008.19
IUPAC Name[3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
SMILESC1=CC(C(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C2C=Cc3ccccc32)c2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C59H52O2Si2.2ClH.Zr/c1-7-25-49(26-8-1)62(50-27-9-2-10-28-50,51-29-11-3-12-30-51)60-45-43-59(57-41-39-47-23-19-21-37-55(47)57,58-42-40-48-24-20-22-38-56(48)58)44-46-61-63(52-31-13-4-14-32-52,53-33-15-5-16-34-53)54-35-17-6-18-36-54;;;/h1-42,57-58H,43-46H2;2*1H;/q;;;+2/p-2
InChIKeyYTDDNDRNPRLRNL-UHFFFAOYSA-L
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001011.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 22639130
CID 22639130
CID 18622593
CID 18622593
CID 18622599
CID 18622599
CID 18622602
CID 18622602
CID 18622603
CID 18622603
CID 18622604
CID 18622604
CID 18622606
CID 18622606
CID 18622607
CID 18622607
CID 18622608
CID 18622608
CID 18622609
CID 18622609
CID 18622610
CID 18622610
CID 18622613
CID 18622613

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The IUPAC name of [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride (CID 18622601) is [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride is C1=CC(C(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)(CCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C2C=Cc3ccccc32)c2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The InChIKey is YTDDNDRNPRLRNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C59H52O2Si2.2ClH.Zr/c1-7-25-49(26-8-1)62(50-27-9-2-10-28-50,51-29-11-3-12-30-51)60-45-43-59(57-41-39-47-23-19-21-37-55(47)57,58-42-40-48-24-20-22-38-56(48)58)44-46-61-63(52-31-13-4-14-32-52,53-33-15-5-16-34-53)54-35-17-6-18-36-54;;;/h1-42,57-58H,43-46H2;2*1H;/q;;;+2/p-2.
What are the key properties of [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
[3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride has a molecular weight of 1011.37 g/mol, XLogP of 3.75, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).