cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)

C30H26F6O2Zr — CID 23077058

IUPACcyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)
SMILESCc1c[c-](C)c2ccccc12.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C11H11.2C7H5F3O.C5H5.Zr/c1-8-7-9(2)11-6-4-3-5-10(8)11;2*8-7(9,10)5-3-1-2-4-6(5)11;1-2-4-5-3-1;/h3-7H,1-2H3;2*1-4,11H;1-3H,4H2;/q-1;;;-1;+2
InChIKeyQIDNJTHIKRKJLZ-UHFFFAOYSA-N
MW623.75 g/mol
LogP9.30
Rot. Bonds

About cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)

cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 23077058) has the molecular formula C30H26F6O2Zr and a molecular weight of 623.75 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID23077058
Molecular FormulaC30H26F6O2Zr
Molecular Weight623.75 g/mol
Exact Mass622.09
IUPAC Namecyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)
SMILESCc1c[c-](C)c2ccccc12.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C11H11.2C7H5F3O.C5H5.Zr/c1-8-7-9(2)11-6-4-3-5-10(8)11;2*8-7(9,10)5-3-1-2-4-6(5)11;1-2-4-5-3-1;/h3-7H,1-2H3;2*1-4,11H;1-3H,4H2;/q-1;;;-1;+2
InChIKeyQIDNJTHIKRKJLZ-UHFFFAOYSA-N
XLogP9.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 59.30
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;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+) with MolForge

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Related Compounds

2-(4-hydroxyphenyl)-3-methyl-1,2''-spirobi[1H-indene]-5-ol
CID 9924049
4,4'-(9H-Fluorene-9,9-diyl)bis(2-methylphenol)
CID 11014345
4-(9H-fluoren-9-yl)-2,6-dimethylphenol
CID 356016
4,4'-[(1,3-Dihydro-2h-Inden-2-Ylidene)methylene]diphenol
CID 123133795
9,9-Bis(4-hydroxyphenyl)-2,7-bis(nonafluorobutyl)fluorene
CID 171920647
2,7-Bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)-9,9-bis(4-hydroxyphenyl)fluorene
CID 171920648
2,7-Bis(nonafluorobutyl)-9,9-bis[3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)-4-hydroxyphenyl]fluorene
CID 171920650
9,9'-Spirobifluorene-1,1'-diol
CID 11198850
o-Oxyphenylfluoren
CID 21872158
9-(o-Hydroxyphenyl)-fluorene
CID 22737555
9-Phenylfluorenol
CID 53992686
2,6-Di(indanyl)phenol
CID 57426233

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+) (CID 23077058) is cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+) is Cc1c[c-](C)c2ccccc12.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is QIDNJTHIKRKJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11.2C7H5F3O.C5H5.Zr/c1-8-7-9(2)11-6-4-3-5-10(8)11;2*8-7(9,10)5-3-1-2-4-6(5)11;1-2-4-5-3-1;/h3-7H,1-2H3;2*1-4,11H;1-3H,4H2;/q-1;;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+)?
cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 623.75 g/mol, XLogP of 9.30, 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;1,3-dimethylinden-1-ide;bis(2-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 23077058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).