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

C35H60Cl2O2Si2Zr — CID 18622729

IUPAC[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(C1CCC2C=CC=CC21)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C35H60O2Si2.2ClH.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;;;/h13-20,29-34H,7-12,21-28H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyZWBHQLWYRMZXEL-UHFFFAOYSA-L
MW731.16 g/mol
LogP4.34
Rot. Bonds16

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

[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride (PubChem CID 18622729) has the molecular formula C35H60Cl2O2Si2Zr and a molecular weight of 731.16 g/mol. Its IUPAC name is [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
PubChem CID18622729
Molecular FormulaC35H60Cl2O2Si2Zr
Molecular Weight731.16 g/mol
Exact Mass728.26
IUPAC Name[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(C1CCC2C=CC=CC21)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C35H60O2Si2.2ClH.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;;;/h13-20,29-34H,7-12,21-28H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyZWBHQLWYRMZXEL-UHFFFAOYSA-L
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.16
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane
CID 135036073
[2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triethylsilyloxypentoxy]-triethylsilane
CID 18622634
[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane
CID 18622636
4,4-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentoxy-trimethylsilane
CID 18622637
[2,2-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane
CID 18622640
[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane
CID 18622669
[3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride
CID 18622679
3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentoxy-triethylsilane
CID 18622688
4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
CID 18622694
[2,2-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride
CID 18622701
[2,2-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane
CID 18622702
[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-trimethylsilyloxypentoxy]-trimethylsilane;zirconium(2+);dichloride
CID 18622703

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The IUPAC name of [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride (CID 18622729) is [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride is CC[Si](CC)(CC)OCCC(CCO[Si](CC)(CC)CC)(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-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
The InChIKey is ZWBHQLWYRMZXEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H60O2Si2.2ClH.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;;;/h13-20,29-34H,7-12,21-28H2,1-6H3;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-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride?
[3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride has a molecular weight of 731.16 g/mol, XLogP of 4.34, 16 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-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).