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

C21H36Cl2O4Si2Zr-2 — CID 87935964

IUPACbis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
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/p-2
InChIKeyOVFJGGYZINMUDD-UHFFFAOYSA-L
MW570.82 g/mol
LogP-0.33
Rot. Bonds8

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

bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87935964) has the molecular formula C21H36Cl2O4Si2Zr-2 and a molecular weight of 570.82 g/mol. Its IUPAC name is bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
PubChem CID87935964
Molecular FormulaC21H36Cl2O4Si2Zr-2
Molecular Weight570.82 g/mol
Exact Mass568.06
IUPAC Namebis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
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/p-2
InChIKeyOVFJGGYZINMUDD-UHFFFAOYSA-L
XLogP-0.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.82
LogP ≤ 5-0.33
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+);dichloride?
The IUPAC name of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride (CID 87935964) is bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride 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+);dichloride?
The InChIKey is OVFJGGYZINMUDD-UHFFFAOYSA-L. 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/p-2.
What are the key properties of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 570.82 g/mol, XLogP of -0.33, 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+);dichloride is sourced from PubChem (CID 87935964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).