3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride

C17H24Cl2OSiZr — CID 87936004

IUPAC3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride
SMILESCC(O[Si](C)(C)C)C(C)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H24OSi.2ClH.Zr/c1-14(18-19(3,4)5)17(2,15-10-6-7-11-15)16-12-8-9-13-16;;;/h6,8,10,12,14H,7,9H2,1-5H3;2*1H;/q-2;;;+4/p-2
InChIKeyOKGUWBCOIKYSKX-UHFFFAOYSA-L
MW434.59 g/mol
LogP-1.38
Rot. Bonds5

About 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride

3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride (PubChem CID 87936004) has the molecular formula C17H24Cl2OSiZr and a molecular weight of 434.59 g/mol. Its IUPAC name is 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride.

Molecular Properties

Compound Name3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride
PubChem CID87936004
Molecular FormulaC17H24Cl2OSiZr
Molecular Weight434.59 g/mol
Exact Mass432.00
IUPAC Name3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride
SMILESCC(O[Si](C)(C)C)C(C)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H24OSi.2ClH.Zr/c1-14(18-19(3,4)5)17(2,15-10-6-7-11-15)16-12-8-9-13-16;;;/h6,8,10,12,14H,7,9H2,1-5H3;2*1H;/q-2;;;+4/p-2
InChIKeyOKGUWBCOIKYSKX-UHFFFAOYSA-L
XLogP-1.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 5-1.38
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 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride?
The IUPAC name of 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride (CID 87936004) is 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride.
What is the SMILES notation for 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride?
The canonical SMILES for 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride is CC(O[Si](C)(C)C)C(C)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride?
The InChIKey is OKGUWBCOIKYSKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24OSi.2ClH.Zr/c1-14(18-19(3,4)5)17(2,15-10-6-7-11-15)16-12-8-9-13-16;;;/h6,8,10,12,14H,7,9H2,1-5H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride?
3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride has a molecular weight of 434.59 g/mol, XLogP of -1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(cyclopenta-1,4-dien-1-yl)butan-2-yloxy-trimethylsilane;zirconium(4+);dichloride is sourced from PubChem (CID 87936004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).