cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride

C14H22Cl2OSiZr — CID 173364046

IUPACcyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride
SMILESCC(C)(C)O[SiH2]C1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C9H15OSi.C5H5.2ClH.Zr/c1-9(2,3)10-11-8-6-4-5-7-8;1-2-4-5-3-1;;;/h4,6H,5,11H2,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+2
InChIKeyCZIWDDSMIUDFBK-UHFFFAOYSA-N
MW396.55 g/mol
LogP3.68
Rot. Bonds2

About cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride

cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride (PubChem CID 173364046) has the molecular formula C14H22Cl2OSiZr and a molecular weight of 396.55 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride
PubChem CID173364046
Molecular FormulaC14H22Cl2OSiZr
Molecular Weight396.55 g/mol
Exact Mass393.99
IUPAC Namecyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride
SMILESCC(C)(C)O[SiH2]C1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C9H15OSi.C5H5.2ClH.Zr/c1-9(2,3)10-11-8-6-4-5-7-8;1-2-4-5-3-1;;;/h4,6H,5,11H2,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+2
InChIKeyCZIWDDSMIUDFBK-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.68
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;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride (CID 173364046) is cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride is CC(C)(C)O[SiH2]C1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride?
The InChIKey is CZIWDDSMIUDFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15OSi.C5H5.2ClH.Zr/c1-9(2,3)10-11-8-6-4-5-7-8;1-2-4-5-3-1;;;/h4,6H,5,11H2,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride has a molecular weight of 396.55 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-[(2-methylpropan-2-yl)oxy]silane;zirconium(2+);dihydrochloride is sourced from PubChem (CID 173364046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).