bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)

C56H60F6O2Zr — CID 22676340

IUPACbis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[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)5-1-3-6(11)4-2-5;/h2*7-10,12H,11H2,1-6H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyGXRBNNBPESOOFZ-UHFFFAOYSA-N
MW970.31 g/mol
LogP16.13
Rot. Bonds

About bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)

bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 22676340) has the molecular formula C56H60F6O2Zr and a molecular weight of 970.31 g/mol. Its IUPAC name is bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID22676340
Molecular FormulaC56H60F6O2Zr
Molecular Weight970.31 g/mol
Exact Mass968.35
IUPAC Namebis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[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)5-1-3-6(11)4-2-5;/h2*7-10,12H,11H2,1-6H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyGXRBNNBPESOOFZ-UHFFFAOYSA-N
XLogP16.13
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 ≤ 516.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 22676340) is bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+) is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].
What is the InChIKey of bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is GXRBNNBPESOOFZ-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)5-1-3-6(11)4-2-5;/h2*7-10,12H,11H2,1-6H3;2*1-4,11H;/q2*-1;;;+2.
What are the key properties of bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 970.31 g/mol, XLogP of 16.13, 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-1,9-dihydrofluoren-1-ide);bis(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22676340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).