bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)

C20H16F6O2S2Zr — CID 87844732

IUPACbis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)
SMILESOc1cc(C(F)(F)F)cs1.Oc1cc(C(F)(F)F)cs1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C5H3F3OS.2C5H5.Zr/c2*6-5(7,8)3-1-4(9)10-2-3;2*1-2-4-5-3-1;/h2*1-2,9H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyAQGCXLSHUCKWFL-UHFFFAOYSA-N
MW557.69 g/mol
LogP7.55
Rot. Bonds

About bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)

bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+) (PubChem CID 87844732) has the molecular formula C20H16F6O2S2Zr and a molecular weight of 557.69 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)
PubChem CID87844732
Molecular FormulaC20H16F6O2S2Zr
Molecular Weight557.69 g/mol
Exact Mass555.95
IUPAC Namebis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)
SMILESOc1cc(C(F)(F)F)cs1.Oc1cc(C(F)(F)F)cs1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C5H3F3OS.2C5H5.Zr/c2*6-5(7,8)3-1-4(9)10-2-3;2*1-2-4-5-3-1;/h2*1-2,9H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyAQGCXLSHUCKWFL-UHFFFAOYSA-N
XLogP7.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+) (CID 87844732) is bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+) is Oc1cc(C(F)(F)F)cs1.Oc1cc(C(F)(F)F)cs1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)?
The InChIKey is AQGCXLSHUCKWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H3F3OS.2C5H5.Zr/c2*6-5(7,8)3-1-4(9)10-2-3;2*1-2-4-5-3-1;/h2*1-2,9H;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+) has a molecular weight of 557.69 g/mol, XLogP of 7.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+) is sourced from PubChem (CID 87844732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).