tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride

C51H45F3Zr3 — CID 18365661

IUPACtris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
SMILESCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.[F-].[F-].[F-].[Zr+2].[Zr+2].[Zr+2]
InChIInChI=1S/3C17H15.3FH.3Zr/c3*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h3*3-12H,2H2,1H3;3*1H;;;/q3*-1;;;;3*+2/p-3
InChIKeyCDEVFKIFVOUUCF-UHFFFAOYSA-K
MW988.59 g/mol
LogP5.37
Rot. Bonds6

About tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride

tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride (PubChem CID 18365661) has the molecular formula C51H45F3Zr3 and a molecular weight of 988.59 g/mol. Its IUPAC name is tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride.

Molecular Properties

Compound Nametris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
PubChem CID18365661
Molecular FormulaC51H45F3Zr3
Molecular Weight988.59 g/mol
Exact Mass984.06
IUPAC Nametris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
SMILESCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.[F-].[F-].[F-].[Zr+2].[Zr+2].[Zr+2]
InChIInChI=1S/3C17H15.3FH.3Zr/c3*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h3*3-12H,2H2,1H3;3*1H;;;/q3*-1;;;;3*+2/p-3
InChIKeyCDEVFKIFVOUUCF-UHFFFAOYSA-K
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
carbanide;bis(2-ethyl-4-phenyl-1H-inden-1-ide);hafnium;propane
CID 173162657
CID 173313790
CID 173313790
CID 87823190
CID 87823190
dimethylsilylidenezirconium(2+);bis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18433941
bis(dimethylsilylidenezirconium(2+));tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18008267
dichloro(dimethylstannanylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)
CID 87216418
dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)
CID 87216524
CID 173162550
CID 173162550
CID 87865734
CID 87865734

Frequently Asked Questions

What is the IUPAC name of tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride?
The IUPAC name of tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride (CID 18365661) is tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride.
What is the SMILES notation for tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride?
The canonical SMILES for tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride is CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.[F-].[F-].[F-].[Zr+2].[Zr+2].[Zr+2].
What is the InChIKey of tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride?
The InChIKey is CDEVFKIFVOUUCF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C17H15.3FH.3Zr/c3*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h3*3-12H,2H2,1H3;3*1H;;;/q3*-1;;;;3*+2/p-3.
What are the key properties of tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride?
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride has a molecular weight of 988.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride is sourced from PubChem (CID 18365661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).