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

C20H34Cl2O4Si2Zr-2 — CID 87936037

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

bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride (PubChem CID 87936037) has the molecular formula C20H34Cl2O4Si2Zr-2 and a molecular weight of 556.79 g/mol. Its IUPAC name is bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride
• PubChem CID: 87936037
• Molecular Formula: C20H34Cl2O4Si2Zr-2
• Molecular Weight: 556.79 g/mol
• Exact Mass: 554.04
• IUPAC Name: bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride
• SMILES: CC=[Zr+2].C[Si](C)(C)OCOC1=[C-]CC=C1.C[Si](C)(C)OCOC1=[C-]CC=C1.[Cl-].[Cl-]
• InChI: InChI=1S/2C9H15O2Si.C2H4.2ClH.Zr/c2*1-12(2,3)11-8-10-9-6-4-5-7-9;1-2;;;/h2*4,6H,5,8H2,1-3H3;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: IKLSGPVMKPSTQT-UHFFFAOYSA-L
• XLogP: -0.72
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride?

The IUPAC name of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride (CID 87936037) is bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride.

What is the SMILES notation for bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride?

The canonical SMILES for bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride is CC=[Zr+2].C[Si](C)(C)OCOC1=[C-]CC=C1.C[Si](C)(C)OCOC1=[C-]CC=C1.[Cl-].[Cl-].

What is the InChIKey of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride?

The InChIKey is IKLSGPVMKPSTQT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H15O2Si.C2H4.2ClH.Zr/c2*1-12(2,3)11-8-10-9-6-4-5-7-9;1-2;;;/h2*4,6H,5,8H2,1-3H3;1H,2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride?

bis(cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane);ethylidenezirconium(2+);dichloride has a molecular weight of 556.79 g/mol, XLogP of -0.72, 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);ethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87936037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).