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

C23H42Cl2O4Si2Zr — CID 87936179

IUPACbis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].CC(OC1=CC[C-]=C1)O[Si](C)(C)C.CC(OC1=CC[C-]=C1)O[Si](C)(C)C.Cl.Cl
InChIInChI=1S/2C10H17O2Si.C3H6.2ClH.Zr/c2*1-9(12-13(2,3)4)11-10-7-5-6-8-10;1-3-2;;;/h2*7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyPPNFCKQAAHUOFA-UHFFFAOYSA-N
MW600.89 g/mol
LogP7.28
Rot. Bonds8

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

bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 87936179) has the molecular formula C23H42Cl2O4Si2Zr and a molecular weight of 600.89 g/mol. Its IUPAC name is bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID87936179
Molecular FormulaC23H42Cl2O4Si2Zr
Molecular Weight600.89 g/mol
Exact Mass598.10
IUPAC Namebis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].CC(OC1=CC[C-]=C1)O[Si](C)(C)C.CC(OC1=CC[C-]=C1)O[Si](C)(C)C.Cl.Cl
InChIInChI=1S/2C10H17O2Si.C3H6.2ClH.Zr/c2*1-9(12-13(2,3)4)11-10-7-5-6-8-10;1-3-2;;;/h2*7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyPPNFCKQAAHUOFA-UHFFFAOYSA-N
XLogP7.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride (CID 87936179) is bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride is CC(C)=[Zr+2].CC(OC1=CC[C-]=C1)O[Si](C)(C)C.CC(OC1=CC[C-]=C1)O[Si](C)(C)C.Cl.Cl.
What is the InChIKey of bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is PPNFCKQAAHUOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17O2Si.C3H6.2ClH.Zr/c2*1-9(12-13(2,3)4)11-10-7-5-6-8-10;1-3-2;;;/h2*7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 600.89 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87936179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).