4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride

C29H38Cl2OSiZr — CID 18622690

IUPAC4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCCC(C)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C29H38OSi.2ClH.Zr/c1-5-31(6-2,7-3)30-22-12-21-29(4,27-19-17-23-13-8-10-15-25(23)27)28-20-18-24-14-9-11-16-26(24)28;;;/h8-11,13-20,27-28H,5-7,12,21-22H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyRUODYZXOZDNDML-UHFFFAOYSA-L
MW592.84 g/mol
LogP2.42
Rot. Bonds10

About 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride

4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride (PubChem CID 18622690) has the molecular formula C29H38Cl2OSiZr and a molecular weight of 592.84 g/mol. Its IUPAC name is 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
PubChem CID18622690
Molecular FormulaC29H38Cl2OSiZr
Molecular Weight592.84 g/mol
Exact Mass590.11
IUPAC Name4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCCC(C)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C29H38OSi.2ClH.Zr/c1-5-31(6-2,7-3)30-22-12-21-29(4,27-19-17-23-13-8-10-15-25(23)27)28-20-18-24-14-9-11-16-26(24)28;;;/h8-11,13-20,27-28H,5-7,12,21-22H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyRUODYZXOZDNDML-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The IUPAC name of 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride (CID 18622690) is 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The canonical SMILES for 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride is CC[Si](CC)(CC)OCCCC(C)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The InChIKey is RUODYZXOZDNDML-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H38OSi.2ClH.Zr/c1-5-31(6-2,7-3)30-22-12-21-29(4,27-19-17-23-13-8-10-15-25(23)27)28-20-18-24-14-9-11-16-26(24)28;;;/h8-11,13-20,27-28H,5-7,12,21-22H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
4,4-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 4,4-bis(1H-inden-1-yl)pentoxy-triethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).