1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride

C20H34Cl2OSiZr — CID 87936621

IUPAC1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
SMILESCC(O[Si](C)(C)C)C1=[C-]CC=C1.CC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.[Zr+2]
InChIInChI=1S/C10H17OSi.C10H15.2ClH.Zr/c1-9(11-12(2,3)4)10-7-5-6-8-10;1-7-6-10(4,5)9(3)8(7)2;;;/h5,7,9H,6H2,1-4H3;1-5H3;2*1H;/q2*-1;;;+2
InChIKeyMTQQFFZUSOPMRW-UHFFFAOYSA-N
MW480.71 g/mol
LogP6.87
Rot. Bonds3

About 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride

1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride (PubChem CID 87936621) has the molecular formula C20H34Cl2OSiZr and a molecular weight of 480.71 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
PubChem CID87936621
Molecular FormulaC20H34Cl2OSiZr
Molecular Weight480.71 g/mol
Exact Mass478.08
IUPAC Name1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
SMILESCC(O[Si](C)(C)C)C1=[C-]CC=C1.CC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.[Zr+2]
InChIInChI=1S/C10H17OSi.C10H15.2ClH.Zr/c1-9(11-12(2,3)4)10-7-5-6-8-10;1-7-6-10(4,5)9(3)8(7)2;;;/h5,7,9H,6H2,1-4H3;1-5H3;2*1H;/q2*-1;;;+2
InChIKeyMTQQFFZUSOPMRW-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 56.87
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 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?
The IUPAC name of 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride (CID 87936621) is 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride is CC(O[Si](C)(C)C)C1=[C-]CC=C1.CC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.[Zr+2].
What is the InChIKey of 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?
The InChIKey is MTQQFFZUSOPMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17OSi.C10H15.2ClH.Zr/c1-9(11-12(2,3)4)10-7-5-6-8-10;1-7-6-10(4,5)9(3)8(7)2;;;/h5,7,9H,6H2,1-4H3;1-5H3;2*1H;/q2*-1;;;+2.
What are the key properties of 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?
1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride has a molecular weight of 480.71 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride is sourced from PubChem (CID 87936621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).