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

C19H27F3SiZr — CID 87438901

IUPAC2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene
SMILESCCCCC1=CC[C-]=C1.CCCC[Si](=[Zr+2])C(F)(F)F.[C-]1=CC=CC1
InChIInChI=1S/C9H13.C5H9F3Si.C5H5.Zr/c1-2-3-6-9-7-4-5-8-9;1-2-3-4-9-5(6,7)8;1-2-4-5-3-1;/h7-8H,2-4,6H2,1H3;2-4H2,1H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyJWAURERWHFEFLZ-UHFFFAOYSA-N
MW431.73 g/mol
LogP6.60
Rot. Bonds6

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

2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene (PubChem CID 87438901) has the molecular formula C19H27F3SiZr and a molecular weight of 431.73 g/mol. Its IUPAC name is 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene.

Molecular Properties

Compound Name2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene
PubChem CID87438901
Molecular FormulaC19H27F3SiZr
Molecular Weight431.73 g/mol
Exact Mass430.09
IUPAC Name2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene
SMILESCCCCC1=CC[C-]=C1.CCCC[Si](=[Zr+2])C(F)(F)F.[C-]1=CC=CC1
InChIInChI=1S/C9H13.C5H9F3Si.C5H5.Zr/c1-2-3-6-9-7-4-5-8-9;1-2-3-4-9-5(6,7)8;1-2-4-5-3-1;/h7-8H,2-4,6H2,1H3;2-4H2,1H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyJWAURERWHFEFLZ-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.73
LogP ≤ 56.60
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 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene?
The IUPAC name of 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene (CID 87438901) is 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene.
What is the SMILES notation for 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene?
The canonical SMILES for 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene is CCCCC1=CC[C-]=C1.CCCC[Si](=[Zr+2])C(F)(F)F.[C-]1=CC=CC1.
What is the InChIKey of 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene?
The InChIKey is JWAURERWHFEFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C5H9F3Si.C5H5.Zr/c1-2-3-6-9-7-4-5-8-9;1-2-3-4-9-5(6,7)8;1-2-4-5-3-1;/h7-8H,2-4,6H2,1H3;2-4H2,1H3;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene?
2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene has a molecular weight of 431.73 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclopenta-1,3-diene;[butyl(trifluoromethyl)silylidene]zirconium(2+);cyclopenta-1,3-diene is sourced from PubChem (CID 87438901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).