cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)

C31H28F6O2Zr — CID 87775572

IUPACcyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)
SMILESCC(C)=[Zr+2].Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C7H5F3O.C5H5.C3H6.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;1-3-2;/h1-7H;2*1-4,11H;1-3H,4H2;1-2H3;/q-1;;;-1;;+2
InChIKeyGGGGNJSMYRDYNH-UHFFFAOYSA-N
MW637.78 g/mol
LogP9.43
Rot. Bonds

About cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)

cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) (PubChem CID 87775572) has the molecular formula C31H28F6O2Zr and a molecular weight of 637.78 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol).

Molecular Properties

Compound Namecyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)
PubChem CID87775572
Molecular FormulaC31H28F6O2Zr
Molecular Weight637.78 g/mol
Exact Mass636.10
IUPAC Namecyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)
SMILESCC(C)=[Zr+2].Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C7H5F3O.C5H5.C3H6.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;1-3-2;/h1-7H;2*1-4,11H;1-3H,4H2;1-2H3;/q-1;;;-1;;+2
InChIKeyGGGGNJSMYRDYNH-UHFFFAOYSA-N
XLogP9.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) 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 cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)?
The IUPAC name of cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) (CID 87775572) is cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol).
What is the SMILES notation for cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)?
The canonical SMILES for cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) is CC(C)=[Zr+2].Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)?
The InChIKey is GGGGNJSMYRDYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.2C7H5F3O.C5H5.C3H6.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;1-3-2;/h1-7H;2*1-4,11H;1-3H,4H2;1-2H3;/q-1;;;-1;;+2.
What are the key properties of cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)?
cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) has a molecular weight of 637.78 g/mol, XLogP of 9.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) is sourced from PubChem (CID 87775572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).