bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)

C17H6F12Zr+2 — CID 87101400

IUPACbis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
SMILESFC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H6F12.Zr/c18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;/h2-7H;/q;+2
InChIKeyJNJMFLBJXFCDRT-UHFFFAOYSA-N
MW529.44 g/mol
LogP6.88
Rot. Bonds2

About bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)

bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+) (PubChem CID 87101400) has the molecular formula C17H6F12Zr+2 and a molecular weight of 529.44 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+).

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
PubChem CID87101400
Molecular FormulaC17H6F12Zr+2
Molecular Weight529.44 g/mol
Exact Mass527.93
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
SMILESFC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H6F12.Zr/c18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;/h2-7H;/q;+2
InChIKeyJNJMFLBJXFCDRT-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+) with MolForge

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

Launch Full Analysis

Related Compounds

3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate
CID 148775969
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
1-[3,5-bis(trifluoromethyl)phenyl]prop-1-en-1-ol
CID 173058879
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+)
CID 87101532
1-(3-fluoroprop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 154323522
1,3-bis(trifluoromethyl)-5-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 87996526
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide
CID 87668590
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87102734

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+) (CID 87101400) is bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+).
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+) is FC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)?
The InChIKey is JNJMFLBJXFCDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F12.Zr/c18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;/h2-7H;/q;+2.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)?
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+) has a molecular weight of 529.44 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+) is sourced from PubChem (CID 87101400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).