bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)

C56H60F6O2Zr — CID 22714801

IUPACbis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2]
InChIInChI=1S/2C21H25.2C7H5F3O.Zr/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*8-7(9,10)5-2-1-3-6(11)4-5;/h2*7-13H,1-6H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyGYUVMPFQESCRPG-UHFFFAOYSA-N
MW970.31 g/mol
LogP17.43
Rot. Bonds

About bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)

bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 22714801) has the molecular formula C56H60F6O2Zr and a molecular weight of 970.31 g/mol. Its IUPAC name is bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID22714801
Molecular FormulaC56H60F6O2Zr
Molecular Weight970.31 g/mol
Exact Mass968.35
IUPAC Namebis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2]
InChIInChI=1S/2C21H25.2C7H5F3O.Zr/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*8-7(9,10)5-2-1-3-6(11)4-5;/h2*7-13H,1-6H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyGYUVMPFQESCRPG-UHFFFAOYSA-N
XLogP17.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.31
LogP ≤ 517.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+) (CID 22714801) is bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+) is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2].
What is the InChIKey of bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is GYUVMPFQESCRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25.2C7H5F3O.Zr/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*8-7(9,10)5-2-1-3-6(11)4-5;/h2*7-13H,1-6H3;2*1-4,11H;/q2*-1;;;+2.
What are the key properties of bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 970.31 g/mol, XLogP of 17.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(3-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22714801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).