[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene

C18H25F3SiZr — CID 87438649

IUPAC[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene
SMILESCCCC1=CC[C-]=C1.CCCC[Si](=[Zr+2])C(F)(F)F.[C-]1=CC=CC1
InChIInChI=1S/C8H11.C5H9F3Si.C5H5.Zr/c1-2-5-8-6-3-4-7-8;1-2-3-4-9-5(6,7)8;1-2-4-5-3-1;/h6-7H,2-3,5H2,1H3;2-4H2,1H3;1-3H,4H2;/q-1;;-1;+2
InChIKeySEYORXFVVILTQC-UHFFFAOYSA-N
MW417.70 g/mol
LogP6.21
Rot. Bonds5

About [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene

[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene (PubChem CID 87438649) has the molecular formula C18H25F3SiZr and a molecular weight of 417.70 g/mol. Its IUPAC name is [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene.

Molecular Properties

Compound Name[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene
PubChem CID87438649
Molecular FormulaC18H25F3SiZr
Molecular Weight417.70 g/mol
Exact Mass416.07
IUPAC Name[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene
SMILESCCCC1=CC[C-]=C1.CCCC[Si](=[Zr+2])C(F)(F)F.[C-]1=CC=CC1
InChIInChI=1S/C8H11.C5H9F3Si.C5H5.Zr/c1-2-5-8-6-3-4-7-8;1-2-3-4-9-5(6,7)8;1-2-4-5-3-1;/h6-7H,2-3,5H2,1H3;2-4H2,1H3;1-3H,4H2;/q-1;;-1;+2
InChIKeySEYORXFVVILTQC-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene?
The IUPAC name of [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene (CID 87438649) is [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene.
What is the SMILES notation for [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene?
The canonical SMILES for [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene is CCCC1=CC[C-]=C1.CCCC[Si](=[Zr+2])C(F)(F)F.[C-]1=CC=CC1.
What is the InChIKey of [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene?
The InChIKey is SEYORXFVVILTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11.C5H9F3Si.C5H5.Zr/c1-2-5-8-6-3-4-7-8;1-2-3-4-9-5(6,7)8;1-2-4-5-3-1;/h6-7H,2-3,5H2,1H3;2-4H2,1H3;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene?
[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene has a molecular weight of 417.70 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;2-propylcyclopenta-1,3-diene is sourced from PubChem (CID 87438649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).