(5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride

C19H32Cl2O2SiZr — CID 87936236

IUPAC(5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.COC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[Zr+2]
InChIInChI=1S/C10H15.C9H15O2Si.2ClH.Zr/c1-7-6-10(4,5)9(3)8(7)2;1-10-8-6-5-7-9(8)11-12(2,3)4;;;/h1-5H3;7H,5H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyZZSZQYOIDFVCLE-UHFFFAOYSA-N
MW482.68 g/mol
LogP6.41
Rot. Bonds3

About (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride

(5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride (PubChem CID 87936236) has the molecular formula C19H32Cl2O2SiZr and a molecular weight of 482.68 g/mol. Its IUPAC name is (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride.

Molecular Properties

Compound Name(5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
PubChem CID87936236
Molecular FormulaC19H32Cl2O2SiZr
Molecular Weight482.68 g/mol
Exact Mass480.06
IUPAC Name(5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.COC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[Zr+2]
InChIInChI=1S/C10H15.C9H15O2Si.2ClH.Zr/c1-7-6-10(4,5)9(3)8(7)2;1-10-8-6-5-7-9(8)11-12(2,3)4;;;/h1-5H3;7H,5H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyZZSZQYOIDFVCLE-UHFFFAOYSA-N
XLogP6.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?
The IUPAC name of (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride (CID 87936236) is (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride.
What is the SMILES notation for (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?
The canonical SMILES for (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride is CC1=[C-]C(C)(C)C(C)=C1C.COC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[Zr+2].
What is the InChIKey of (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?
The InChIKey is ZZSZQYOIDFVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.C9H15O2Si.2ClH.Zr/c1-7-6-10(4,5)9(3)8(7)2;1-10-8-6-5-7-9(8)11-12(2,3)4;;;/h1-5H3;7H,5H2,1-4H3;2*1H;/q2*-1;;;+2.
What are the key properties of (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?
(5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride has a molecular weight of 482.68 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride is sourced from PubChem (CID 87936236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).