3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride

C29H38Cl2OSiZr — CID 18622671

IUPAC3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
SMILESCCC(CCO[Si](CC)(CC)CC)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C29H38OSi.2ClH.Zr/c1-5-29(21-22-30-31(6-2,7-3)8-4,27-19-17-23-13-9-11-15-25(23)27)28-20-18-24-14-10-12-16-26(24)28;;;/h9-20,27-28H,5-8,21-22H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyNNRLJNGQLLOWAT-UHFFFAOYSA-L
MW592.84 g/mol
LogP2.42
Rot. Bonds10

About 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride

3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride (PubChem CID 18622671) has the molecular formula C29H38Cl2OSiZr and a molecular weight of 592.84 g/mol. Its IUPAC name is 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
PubChem CID18622671
Molecular FormulaC29H38Cl2OSiZr
Molecular Weight592.84 g/mol
Exact Mass590.11
IUPAC Name3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
SMILESCCC(CCO[Si](CC)(CC)CC)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C29H38OSi.2ClH.Zr/c1-5-29(21-22-30-31(6-2,7-3)8-4,27-19-17-23-13-9-11-15-25(23)27)28-20-18-24-14-10-12-16-26(24)28;;;/h9-20,27-28H,5-8,21-22H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyNNRLJNGQLLOWAT-UHFFFAOYSA-L
XLogP2.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.84
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The IUPAC name of 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride (CID 18622671) is 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The canonical SMILES for 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride is CCC(CCO[Si](CC)(CC)CC)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The InChIKey is NNRLJNGQLLOWAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H38OSi.2ClH.Zr/c1-5-29(21-22-30-31(6-2,7-3)8-4,27-19-17-23-13-9-11-15-25(23)27)28-20-18-24-14-10-12-16-26(24)28;;;/h9-20,27-28H,5-8,21-22H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride has a molecular weight of 592.84 g/mol, XLogP of 2.42, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).