2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride

C16H22Cl2O4SiZr — CID 87993515

About 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride

2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride (PubChem CID 87993515) has the molecular formula C16H22Cl2O4SiZr and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride
• PubChem CID: 87993515
• Molecular Formula: C16H22Cl2O4SiZr
• Molecular Weight: 468.56 g/mol
• Exact Mass: 465.97
• IUPAC Name: 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride
• SMILES: C[Si](C)(C1=[C-]CC=C1OCCO)C1=[C-]CC=C1OCCO.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/C16H22O4Si.2ClH.Zr/c1-21(2,15-7-3-5-13(15)19-11-9-17)16-8-4-6-14(16)20-12-10-18;;;/h5-6,17-18H,3-4,9-12H2,1-2H3;2*1H;/q-2;;;+4/p-2
• InChIKey: QLHZQIZCMBMJFM-UHFFFAOYSA-L
• XLogP: -4.17
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	-4.17
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride?

The IUPAC name of 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride (CID 87993515) is 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride.

What is the SMILES notation for 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride?

The canonical SMILES for 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride is C[Si](C)(C1=[C-]CC=C1OCCO)C1=[C-]CC=C1OCCO.[Cl-].[Cl-].[Zr+4].

What is the InChIKey of 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride?

The InChIKey is QLHZQIZCMBMJFM-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H22O4Si.2ClH.Zr/c1-21(2,15-7-3-5-13(15)19-11-9-17)16-8-4-6-14(16)20-12-10-18;;;/h5-6,17-18H,3-4,9-12H2,1-2H3;2*1H;/q-2;;;+4/p-2.

What are the key properties of 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride?

2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride has a molecular weight of 468.56 g/mol, XLogP of -4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride is sourced from PubChem (CID 87993515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).