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

C21H38Cl2O4Si2Zr — CID 87935960

IUPACbis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].C[Si](C)(C)OCOC1=CC[C-]=C1.C[Si](C)(C)OCOC1=CC[C-]=C1.Cl.Cl
InChIInChI=1S/2C9H15O2Si.C3H6.2ClH.Zr/c2*1-12(2,3)11-8-10-9-6-4-5-7-9;1-3-2;;;/h2*6-7H,4,8H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyOVFJGGYZINMUDD-UHFFFAOYSA-N
MW572.83 g/mol
LogP6.51
Rot. Bonds8

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

bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 87935960) has the molecular formula C21H38Cl2O4Si2Zr and a molecular weight of 572.83 g/mol. Its IUPAC name is bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID87935960
Molecular FormulaC21H38Cl2O4Si2Zr
Molecular Weight572.83 g/mol
Exact Mass570.07
IUPAC Namebis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].C[Si](C)(C)OCOC1=CC[C-]=C1.C[Si](C)(C)OCOC1=CC[C-]=C1.Cl.Cl
InChIInChI=1S/2C9H15O2Si.C3H6.2ClH.Zr/c2*1-12(2,3)11-8-10-9-6-4-5-7-9;1-3-2;;;/h2*6-7H,4,8H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyOVFJGGYZINMUDD-UHFFFAOYSA-N
XLogP6.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 56.51
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(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride (CID 87935960) is bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride is CC(C)=[Zr+2].C[Si](C)(C)OCOC1=CC[C-]=C1.C[Si](C)(C)OCOC1=CC[C-]=C1.Cl.Cl.
What is the InChIKey of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is OVFJGGYZINMUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15O2Si.C3H6.2ClH.Zr/c2*1-12(2,3)11-8-10-9-6-4-5-7-9;1-3-2;;;/h2*6-7H,4,8H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 572.83 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87935960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).