2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride

C19H23Cl2OSiZr — CID 87935827

IUPAC2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride
SMILESC[Si](C)(C)OCCC1C(C2=[C-]CC=C2)=Cc2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H23OSi.2ClH.Zr/c1-21(2,3)20-13-12-18-17-11-7-6-10-16(17)14-19(18)15-8-4-5-9-15;;;/h4,6-8,10-11,14,18H,5,12-13H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyHDARQBNFQHUTSV-UHFFFAOYSA-L
MW457.61 g/mol
LogP-0.90
Rot. Bonds5

About 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride

2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87935827) has the molecular formula C19H23Cl2OSiZr and a molecular weight of 457.61 g/mol. Its IUPAC name is 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride
PubChem CID87935827
Molecular FormulaC19H23Cl2OSiZr
Molecular Weight457.61 g/mol
Exact Mass454.99
IUPAC Name2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride
SMILESC[Si](C)(C)OCCC1C(C2=[C-]CC=C2)=Cc2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H23OSi.2ClH.Zr/c1-21(2,3)20-13-12-18-17-11-7-6-10-16(17)14-19(18)15-8-4-5-9-15;;;/h4,6-8,10-11,14,18H,5,12-13H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyHDARQBNFQHUTSV-UHFFFAOYSA-L
XLogP-0.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87935827) is 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride is C[Si](C)(C)OCCC1C(C2=[C-]CC=C2)=Cc2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is HDARQBNFQHUTSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H23OSi.2ClH.Zr/c1-21(2,3)20-13-12-18-17-11-7-6-10-16(17)14-19(18)15-8-4-5-9-15;;;/h4,6-8,10-11,14,18H,5,12-13H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride?
2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 457.61 g/mol, XLogP of -0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopenta-1,4-dien-1-yl-1H-inden-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87935827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).