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

C25H46Cl2O2Si2Zr — CID 87936054

IUPACbis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.Cl.Cl
InChIInChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-3-2;;;/h2*4,7H,5-6,9-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyVMZIUROGCKWABQ-UHFFFAOYSA-N
MW596.94 g/mol
LogP8.20
Rot. Bonds10

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

bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 87936054) has the molecular formula C25H46Cl2O2Si2Zr and a molecular weight of 596.94 g/mol. Its IUPAC name is bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID87936054
Molecular FormulaC25H46Cl2O2Si2Zr
Molecular Weight596.94 g/mol
Exact Mass594.15
IUPAC Namebis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.Cl.Cl
InChIInChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-3-2;;;/h2*4,7H,5-6,9-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyVMZIUROGCKWABQ-UHFFFAOYSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 58.20
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'}

Analyze bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride (CID 87936054) is bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride is CC(C)=[Zr+2].C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.Cl.Cl.
What is the InChIKey of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is VMZIUROGCKWABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-3-2;;;/h2*4,7H,5-6,9-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 596.94 g/mol, XLogP of 8.20, 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);propan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87936054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).