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

C16H22Cl2O4SiZr — CID 87993519

IUPAC2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride
SMILESC[Si](C)(C1=CC[C-]=C1OCCO)C1=CC[C-]=C1OCCO.[Cl-].[Cl-].[Zr+4]
InChIInChI=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;;;/h7-8,17-18H,3-4,9-12H2,1-2H3;2*1H;/q-2;;;+4/p-2
InChIKeySMQPUIAHBBNWJY-UHFFFAOYSA-L
MW468.56 g/mol
LogP-4.17
Rot. Bonds8

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 87993519) 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 Name2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride
PubChem CID87993519
Molecular FormulaC16H22Cl2O4SiZr
Molecular Weight468.56 g/mol
Exact Mass465.97
IUPAC Name2-[5-[[5-(2-hydroxyethoxy)cyclopenta-1,4-dien-1-yl]-dimethylsilyl]cyclopenta-1,4-dien-1-yl]oxyethanol;zirconium(4+);dichloride
SMILESC[Si](C)(C1=CC[C-]=C1OCCO)C1=CC[C-]=C1OCCO.[Cl-].[Cl-].[Zr+4]
InChIInChI=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;;;/h7-8,17-18H,3-4,9-12H2,1-2H3;2*1H;/q-2;;;+4/p-2
InChIKeySMQPUIAHBBNWJY-UHFFFAOYSA-L
XLogP-4.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 5-4.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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 87993519) 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=CC[C-]=C1OCCO)C1=CC[C-]=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 SMQPUIAHBBNWJY-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;;;/h7-8,17-18H,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 87993519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).