2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride

C21H28Cl2O2SiZr-2 — CID 87936070

IUPAC2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride
SMILESCC=[Zr+2].C[Si](C)(C)OCCOC1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H17O2Si.C9H7.C2H4.2ClH.Zr/c1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-2-5-9-7-3-6-8(9)4-1;1-2;;;/h6-7H,4,8-9H2,1-3H3;1-7H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYKFZHQDXWATUAO-UHFFFAOYSA-L
MW502.67 g/mol
LogP-0.58
Rot. Bonds5

About 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride

2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride (PubChem CID 87936070) has the molecular formula C21H28Cl2O2SiZr-2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride.

Molecular Properties

Compound Name2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride
PubChem CID87936070
Molecular FormulaC21H28Cl2O2SiZr-2
Molecular Weight502.67 g/mol
Exact Mass500.03
IUPAC Name2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride
SMILESCC=[Zr+2].C[Si](C)(C)OCCOC1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H17O2Si.C9H7.C2H4.2ClH.Zr/c1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-2-5-9-7-3-6-8(9)4-1;1-2;;;/h6-7H,4,8-9H2,1-3H3;1-7H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYKFZHQDXWATUAO-UHFFFAOYSA-L
XLogP-0.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
CID 87936184
2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
CID 87933007
bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 22000741
CID 90272106
CID 90272106
dichloro(propan-2-ylidene)zirconium;1H-inden-1-ide;2-(3H-inden-3-id-1-yloxy)ethoxy-trimethylsilane
CID 87936367
bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride
CID 18355811
CID 87936551
CID 87936551
cyclopenta-1,3-diene;1H-inden-1-ide;[methyl(trimethylsilyloxymethoxy)silylidene]zirconium(2+);dichloride
CID 159392494
2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87457305
CID 87936303
CID 87936303
1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
CID 158156380
CID 158156380

Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride?
The IUPAC name of 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride (CID 87936070) is 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride.
What is the SMILES notation for 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride?
The canonical SMILES for 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride is CC=[Zr+2].C[Si](C)(C)OCCOC1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride?
The InChIKey is YKFZHQDXWATUAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H17O2Si.C9H7.C2H4.2ClH.Zr/c1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-2-5-9-7-3-6-8(9)4-1;1-2;;;/h6-7H,4,8-9H2,1-3H3;1-7H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride?
2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride has a molecular weight of 502.67 g/mol, XLogP of -0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane;ethylidenezirconium(2+);1H-inden-1-ide;dichloride is sourced from PubChem (CID 87936070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).