bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride

C23H40Cl2O4Si2Zr-2 — CID 87936184

IUPACbis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].C[Si](C)(C)OCCOC1=CC[C-]=C1.C[Si](C)(C)OCCOC1=CC[C-]=C1.[Cl-].[Cl-]
InChIInChI=1S/2C10H17O2Si.C3H6.2ClH.Zr/c2*1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-3-2;;;/h2*6-7H,4,8-9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJKXFXEBFXBWZSM-UHFFFAOYSA-L
MW598.87 g/mol
LogP-0.24
Rot. Bonds10

About bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride

bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87936184) has the molecular formula C23H40Cl2O4Si2Zr-2 and a molecular weight of 598.87 g/mol. Its IUPAC name is bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
PubChem CID87936184
Molecular FormulaC23H40Cl2O4Si2Zr-2
Molecular Weight598.87 g/mol
Exact Mass596.09
IUPAC Namebis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].C[Si](C)(C)OCCOC1=CC[C-]=C1.C[Si](C)(C)OCCOC1=CC[C-]=C1.[Cl-].[Cl-]
InChIInChI=1S/2C10H17O2Si.C3H6.2ClH.Zr/c2*1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-3-2;;;/h2*6-7H,4,8-9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJKXFXEBFXBWZSM-UHFFFAOYSA-L
XLogP-0.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.87
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride (CID 87936184) is bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].C[Si](C)(C)OCCOC1=CC[C-]=C1.C[Si](C)(C)OCCOC1=CC[C-]=C1.[Cl-].[Cl-].
What is the InChIKey of bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is JKXFXEBFXBWZSM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H17O2Si.C3H6.2ClH.Zr/c2*1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-3-2;;;/h2*6-7H,4,8-9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 598.87 g/mol, XLogP of -0.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87936184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).