[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride

C29H48Cl2O2Si2Zr — CID 18622703

IUPAC[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride
SMILESC[Si](C)(C)OCCC(CCO[Si](C)(C)C)(C1CCC2C=CC=CC21)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C29H48O2Si2.2ClH.Zr/c1-32(2,3)30-21-19-29(20-22-31-33(4,5)6,27-17-15-23-11-7-9-13-25(23)27)28-18-16-24-12-8-10-14-26(24)28;;;/h7-14,23-28H,15-22H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyVLCQKCDQDOABDA-UHFFFAOYSA-L
MW647.00 g/mol
LogP2.00
Rot. Bonds10

About [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride

[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride (PubChem CID 18622703) has the molecular formula C29H48Cl2O2Si2Zr and a molecular weight of 647.00 g/mol. Its IUPAC name is [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride
PubChem CID18622703
Molecular FormulaC29H48Cl2O2Si2Zr
Molecular Weight647.00 g/mol
Exact Mass644.16
IUPAC Name[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride
SMILESC[Si](C)(C)OCCC(CCO[Si](C)(C)C)(C1CCC2C=CC=CC21)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C29H48O2Si2.2ClH.Zr/c1-32(2,3)30-21-19-29(20-22-31-33(4,5)6,27-17-15-23-11-7-9-13-25(23)27)28-18-16-24-12-8-10-14-26(24)28;;;/h7-14,23-28H,15-22H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyVLCQKCDQDOABDA-UHFFFAOYSA-L
XLogP2.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.00
LogP ≤ 52.00
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-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride?
The IUPAC name of [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride (CID 18622703) is [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride is C[Si](C)(C)OCCC(CCO[Si](C)(C)C)(C1CCC2C=CC=CC21)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride?
The InChIKey is VLCQKCDQDOABDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H48O2Si2.2ClH.Zr/c1-32(2,3)30-21-19-29(20-22-31-33(4,5)6,27-17-15-23-11-7-9-13-25(23)27)28-18-16-24-12-8-10-14-26(24)28;;;/h7-14,23-28H,15-22H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride?
[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride has a molecular weight of 647.00 g/mol, XLogP of 2.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).