2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene

C29H36F2O2SiZr — CID 87844719

IUPAC2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC[C-]=C1.CC1=CC=[C-]C1.C[Si](C)=[Zr+2].Oc1ccc(F)cc1.Oc1ccc(F)cc1
InChIInChI=1S/C9H13.2C6H5FO.C6H7.C2H6Si.Zr/c1-9(2,3)8-6-4-5-7-8;2*7-5-1-3-6(8)4-2-5;1-6-4-2-3-5-6;1-3-2;/h6-7H,4H2,1-3H3;2*1-4,8H;2,4H,5H2,1H3;1-2H3;/q-1;;;-1;;+2
InChIKeyMBOVLTFCYMQKOJ-UHFFFAOYSA-N
MW573.91 g/mol
LogP8.26
Rot. Bonds

About 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene

2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene (PubChem CID 87844719) has the molecular formula C29H36F2O2SiZr and a molecular weight of 573.91 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene
PubChem CID87844719
Molecular FormulaC29H36F2O2SiZr
Molecular Weight573.91 g/mol
Exact Mass572.15
IUPAC Name2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC[C-]=C1.CC1=CC=[C-]C1.C[Si](C)=[Zr+2].Oc1ccc(F)cc1.Oc1ccc(F)cc1
InChIInChI=1S/C9H13.2C6H5FO.C6H7.C2H6Si.Zr/c1-9(2,3)8-6-4-5-7-8;2*7-5-1-3-6(8)4-2-5;1-6-4-2-3-5-6;1-3-2;/h6-7H,4H2,1-3H3;2*1-4,8H;2,4H,5H2,1H3;1-2H3;/q-1;;;-1;;+2
InChIKeyMBOVLTFCYMQKOJ-UHFFFAOYSA-N
XLogP8.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 58.26
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 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene (CID 87844719) is 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene is CC(C)(C)C1=CC[C-]=C1.CC1=CC=[C-]C1.C[Si](C)=[Zr+2].Oc1ccc(F)cc1.Oc1ccc(F)cc1.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene?
The InChIKey is MBOVLTFCYMQKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.2C6H5FO.C6H7.C2H6Si.Zr/c1-9(2,3)8-6-4-5-7-8;2*7-5-1-3-6(8)4-2-5;1-6-4-2-3-5-6;1-3-2;/h6-7H,4H2,1-3H3;2*1-4,8H;2,4H,5H2,1H3;1-2H3;/q-1;;;-1;;+2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene?
2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene has a molecular weight of 573.91 g/mol, XLogP of 8.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);bis(4-fluorophenol);1-methylcyclopenta-1,3-diene is sourced from PubChem (CID 87844719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).