tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride

C44H44F2Zr2-2 — CID 22323907

IUPACtetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
SMILESCc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.[F-].[F-].[Zr+2].[Zr+2]
InChIInChI=1S/4C11H11.2FH.2Zr/c4*1-8-6-10-4-3-5-11(10)7-9(8)2;;;;/h4*3-7H,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyFPZGPKXWRVEKAZ-UHFFFAOYSA-L
MW793.28 g/mol
LogP6.71
Rot. Bonds

About tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride

tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride (PubChem CID 22323907) has the molecular formula C44H44F2Zr2-2 and a molecular weight of 793.28 g/mol. Its IUPAC name is tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride.

Molecular Properties

Compound Nametetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
PubChem CID22323907
Molecular FormulaC44H44F2Zr2-2
Molecular Weight793.28 g/mol
Exact Mass790.15
IUPAC Nametetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
SMILESCc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.[F-].[F-].[Zr+2].[Zr+2]
InChIInChI=1S/4C11H11.2FH.2Zr/c4*1-8-6-10-4-3-5-11(10)7-9(8)2;;;;/h4*3-7H,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyFPZGPKXWRVEKAZ-UHFFFAOYSA-L
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.28
LogP ≤ 56.71
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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Frequently Asked Questions

What is the IUPAC name of tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride?
The IUPAC name of tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride (CID 22323907) is tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride.
What is the SMILES notation for tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride?
The canonical SMILES for tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride is Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.[F-].[F-].[Zr+2].[Zr+2].
What is the InChIKey of tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride?
The InChIKey is FPZGPKXWRVEKAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/4C11H11.2FH.2Zr/c4*1-8-6-10-4-3-5-11(10)7-9(8)2;;;;/h4*3-7H,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride?
tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride has a molecular weight of 793.28 g/mol, XLogP of 6.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride is sourced from PubChem (CID 22323907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).