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

C16H26Cl2OSiZr — CID 87936682

IUPACcyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride
SMILESCCC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C11H19OSi.C5H5.2ClH.Zr/c1-5-11(12-13(2,3)4)10-8-6-7-9-10;1-2-4-5-3-1;;;/h6,8,11H,5,7H2,1-4H3;1-3H,4H2;2*1H;/q2*-1;;;+2
InChIKeyBRAKVXXWSNOMGO-UHFFFAOYSA-N
MW424.60 g/mol
LogP5.45
Rot. Bonds4

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

cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride (PubChem CID 87936682) has the molecular formula C16H26Cl2OSiZr and a molecular weight of 424.60 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride
PubChem CID87936682
Molecular FormulaC16H26Cl2OSiZr
Molecular Weight424.60 g/mol
Exact Mass422.02
IUPAC Namecyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride
SMILESCCC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C11H19OSi.C5H5.2ClH.Zr/c1-5-11(12-13(2,3)4)10-8-6-7-9-10;1-2-4-5-3-1;;;/h6,8,11H,5,7H2,1-4H3;1-3H,4H2;2*1H;/q2*-1;;;+2
InChIKeyBRAKVXXWSNOMGO-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride (CID 87936682) is cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride is CCC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride?
The InChIKey is BRAKVXXWSNOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19OSi.C5H5.2ClH.Zr/c1-5-11(12-13(2,3)4)10-8-6-7-9-10;1-2-4-5-3-1;;;/h6,8,11H,5,7H2,1-4H3;1-3H,4H2;2*1H;/q2*-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride has a molecular weight of 424.60 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride is sourced from PubChem (CID 87936682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).