bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)

C22H38O2Si2Zr — CID 87986691

IUPACbis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)
SMILESC[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Zr+2]
InChIInChI=1S/2C11H19OSi.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;/h2*4,7H,5-6,9-10H2,1-3H3;/q2*-1;+2
InChIKeyYIOBPPHSLDBKTE-UHFFFAOYSA-N
MW481.94 g/mol
LogP6.61
Rot. Bonds10

About bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)

bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+) (PubChem CID 87986691) has the molecular formula C22H38O2Si2Zr and a molecular weight of 481.94 g/mol. Its IUPAC name is bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+).

Molecular Properties

Compound Namebis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)
PubChem CID87986691
Molecular FormulaC22H38O2Si2Zr
Molecular Weight481.94 g/mol
Exact Mass480.15
IUPAC Namebis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)
SMILESC[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Zr+2]
InChIInChI=1S/2C11H19OSi.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;/h2*4,7H,5-6,9-10H2,1-3H3;/q2*-1;+2
InChIKeyYIOBPPHSLDBKTE-UHFFFAOYSA-N
XLogP6.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)?
The IUPAC name of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+) (CID 87986691) is bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+).
What is the SMILES notation for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)?
The canonical SMILES for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+) is C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Zr+2].
What is the InChIKey of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)?
The InChIKey is YIOBPPHSLDBKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19OSi.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;/h2*4,7H,5-6,9-10H2,1-3H3;/q2*-1;+2.
What are the key properties of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+)?
bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+) has a molecular weight of 481.94 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+) is sourced from PubChem (CID 87986691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).