2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride

C17H23Cl2OSiZr — CID 87936027

IUPAC2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride
SMILESCC=C1[C-]=C(C2=CC(CCO[Si](C)(C)C)=CC2)C=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C17H23OSi.2ClH.Zr/c1-5-14-6-8-16(12-14)17-9-7-15(13-17)10-11-18-19(2,3)4;;;/h5-8,13H,9-11H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyOEQUMWZYOZNWEN-UHFFFAOYSA-L
MW433.59 g/mol
LogP-1.26
Rot. Bonds5

About 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride

2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87936027) has the molecular formula C17H23Cl2OSiZr and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride
PubChem CID87936027
Molecular FormulaC17H23Cl2OSiZr
Molecular Weight433.59 g/mol
Exact Mass430.99
IUPAC Name2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride
SMILESCC=C1[C-]=C(C2=CC(CCO[Si](C)(C)C)=CC2)C=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C17H23OSi.2ClH.Zr/c1-5-14-6-8-16(12-14)17-9-7-15(13-17)10-11-18-19(2,3)4;;;/h5-8,13H,9-11H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyOEQUMWZYOZNWEN-UHFFFAOYSA-L
XLogP-1.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 5-1.26
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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Related Compounds

2-Cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane
CID 17785064
3-Cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane
CID 18458111
(2-Trimethylsiloxy-ethyl)-cyclopentadiene
CID 23303830
Cyclopenta-1,3-dien-1-yl-dimethyl-[2-(2-trimethylsilyloxyethyl)cyclopenta-1,3-dien-1-yl]silane
CID 54365376
Cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;zirconium(4+);dichloride
CID 86597159
3-(5-Cyclopenta-1,3-dien-1-ylcyclopenta-1,4-dien-1-yl)propoxy-trimethylsilane;zirconium(3+);dichloride
CID 86597162
Cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;zirconium(4+);dichloride
CID 86760322
Bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride
CID 87846415
Bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride
CID 87846416
2-Cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;zirconium(3+);dichloride
CID 87847236
2-Cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;zirconium;dihydrochloride
CID 87847237
Bis(2-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(4+);dichloride
CID 87847593

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87936027) is 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride is CC=C1[C-]=C(C2=CC(CCO[Si](C)(C)C)=CC2)C=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is OEQUMWZYOZNWEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H23OSi.2ClH.Zr/c1-5-14-6-8-16(12-14)17-9-7-15(13-17)10-11-18-19(2,3)4;;;/h5-8,13H,9-11H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride?
2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 433.59 g/mol, XLogP of -1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylidenecyclopenta-1,4-dien-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87936027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).