bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)

C32H40F2O2SiZr — CID 87777710

IUPACbis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)
SMILESCC(C)(C)C1=[C-]CC=C1[Si](C)(C)C1=CC[C-]=C1C(C)(C)C.Oc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2]
InChIInChI=1S/C20H30Si.2C6H5FO.Zr/c1-19(2,3)15-11-9-13-17(15)21(7,8)18-14-10-12-16(18)20(4,5)6;2*7-5-1-3-6(8)4-2-5;/h13-14H,9-10H2,1-8H3;2*1-4,8H;/q-2;;;+2
InChIKeyYSDWTAPKPXXYCI-UHFFFAOYSA-N
MW613.98 g/mol
LogP9.04
Rot. Bonds2

About bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)

bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+) (PubChem CID 87777710) has the molecular formula C32H40F2O2SiZr and a molecular weight of 613.98 g/mol. Its IUPAC name is bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+).

Molecular Properties

Compound Namebis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)
PubChem CID87777710
Molecular FormulaC32H40F2O2SiZr
Molecular Weight613.98 g/mol
Exact Mass612.18
IUPAC Namebis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)
SMILESCC(C)(C)C1=[C-]CC=C1[Si](C)(C)C1=CC[C-]=C1C(C)(C)C.Oc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2]
InChIInChI=1S/C20H30Si.2C6H5FO.Zr/c1-19(2,3)15-11-9-13-17(15)21(7,8)18-14-10-12-16(18)20(4,5)6;2*7-5-1-3-6(8)4-2-5;/h13-14H,9-10H2,1-8H3;2*1-4,8H;/q-2;;;+2
InChIKeyYSDWTAPKPXXYCI-UHFFFAOYSA-N
XLogP9.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.98
LogP ≤ 59.04
H-Bond Donors ≤ 52
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 bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)?
The IUPAC name of bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+) (CID 87777710) is bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+).
What is the SMILES notation for bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)?
The canonical SMILES for bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+) is CC(C)(C)C1=[C-]CC=C1[Si](C)(C)C1=CC[C-]=C1C(C)(C)C.Oc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2].
What is the InChIKey of bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)?
The InChIKey is YSDWTAPKPXXYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Si.2C6H5FO.Zr/c1-19(2,3)15-11-9-13-17(15)21(7,8)18-14-10-12-16(18)20(4,5)6;2*7-5-1-3-6(8)4-2-5;/h13-14H,9-10H2,1-8H3;2*1-4,8H;/q-2;;;+2.
What are the key properties of bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+)?
bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+) has a molecular weight of 613.98 g/mol, XLogP of 9.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane;bis(4-fluorophenol);zirconium(2+) is sourced from PubChem (CID 87777710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).