trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride

C24H40Cl2O2Si2Zr — CID 87936567

IUPACtrimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride
SMILESCC(C1=CC[C-]=C1CCCO[Si](C)(C)C)C1=CC[C-]=C1CCCO[Si](C)(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C24H40O2Si2.2ClH.Zr/c1-20(23-16-8-12-21(23)14-10-18-25-27(2,3)4)24-17-9-13-22(24)15-11-19-26-28(5,6)7;;;/h16-17,20H,8-11,14-15,18-19H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyOKRNBGGOQDDTOB-UHFFFAOYSA-L
MW578.88 g/mol
LogP1.01
Rot. Bonds12

About trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride

trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride (PubChem CID 87936567) has the molecular formula C24H40Cl2O2Si2Zr and a molecular weight of 578.88 g/mol. Its IUPAC name is trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride.

Molecular Properties

Compound Nametrimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride
PubChem CID87936567
Molecular FormulaC24H40Cl2O2Si2Zr
Molecular Weight578.88 g/mol
Exact Mass576.10
IUPAC Nametrimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride
SMILESCC(C1=CC[C-]=C1CCCO[Si](C)(C)C)C1=CC[C-]=C1CCCO[Si](C)(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C24H40O2Si2.2ClH.Zr/c1-20(23-16-8-12-21(23)14-10-18-25-27(2,3)4)24-17-9-13-22(24)15-11-19-26-28(5,6)7;;;/h16-17,20H,8-11,14-15,18-19H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyOKRNBGGOQDDTOB-UHFFFAOYSA-L
XLogP1.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.88
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride?
The IUPAC name of trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride (CID 87936567) is trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride.
What is the SMILES notation for trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride?
The canonical SMILES for trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride is CC(C1=CC[C-]=C1CCCO[Si](C)(C)C)C1=CC[C-]=C1CCCO[Si](C)(C)C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride?
The InChIKey is OKRNBGGOQDDTOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H40O2Si2.2ClH.Zr/c1-20(23-16-8-12-21(23)14-10-18-25-27(2,3)4)24-17-9-13-22(24)15-11-19-26-28(5,6)7;;;/h16-17,20H,8-11,14-15,18-19H2,1-7H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride?
trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride has a molecular weight of 578.88 g/mol, XLogP of 1.01, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[5-[1-[5-(3-trimethylsilyloxypropyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(4+);dichloride is sourced from PubChem (CID 87936567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).