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

C25H46Cl2O2Si2Zr — CID 87936789

IUPACbis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].CC(CC1=[C-]CC=C1)O[Si](C)(C)C.CC(CC1=[C-]CC=C1)O[Si](C)(C)C.Cl.Cl
InChIInChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-10(12-13(2,3)4)9-11-7-5-6-8-11;1-3-2;;;/h2*5,7,10H,6,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyCAWSGWABHLOGJQ-UHFFFAOYSA-N
MW596.94 g/mol
LogP8.20
Rot. Bonds8

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

bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 87936789) has the molecular formula C25H46Cl2O2Si2Zr and a molecular weight of 596.94 g/mol. Its IUPAC name is bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID87936789
Molecular FormulaC25H46Cl2O2Si2Zr
Molecular Weight596.94 g/mol
Exact Mass594.15
IUPAC Namebis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].CC(CC1=[C-]CC=C1)O[Si](C)(C)C.CC(CC1=[C-]CC=C1)O[Si](C)(C)C.Cl.Cl
InChIInChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-10(12-13(2,3)4)9-11-7-5-6-8-11;1-3-2;;;/h2*5,7,10H,6,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyCAWSGWABHLOGJQ-UHFFFAOYSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;zirconium(4+);dichloride
CID 86597159
Cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane;zirconium(4+);dichloride
CID 86760322
Bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride
CID 87846415
Bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride
CID 87846416
Bis(2-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(4+);dichloride
CID 87847593
Bis(2-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride
CID 87847594
2-(2-Cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride
CID 87935810
trimethyl-[1-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-2-yloxy]silane;zirconium(3+);dichloride
CID 87935843
Dimethyl-bis[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride
CID 87935908
Bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride
CID 87935984
Bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);ethylidenezirconium(2+);dichloride
CID 87935986
2-(4-Cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethoxy-trimethylsilane;zirconium(3+);dichloride
CID 87936010

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride (CID 87936789) is bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride is CC(C)=[Zr+2].CC(CC1=[C-]CC=C1)O[Si](C)(C)C.CC(CC1=[C-]CC=C1)O[Si](C)(C)C.Cl.Cl.
What is the InChIKey of bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is CAWSGWABHLOGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-10(12-13(2,3)4)9-11-7-5-6-8-11;1-3-2;;;/h2*5,7,10H,6,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride?
bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 596.94 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-1,4-dien-1-ylpropan-2-yloxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87936789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).