tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride

C44H44Cl2O8Zr2-2 — CID 23296868

IUPACtetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCOc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C11H11O2.2ClH.2Zr/c4*1-12-10-6-7-11(13-2)9-5-3-4-8(9)10;;;;/h4*3-7H,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyCRIKGENNKZCWGR-UHFFFAOYSA-L
MW954.18 g/mol
LogP4.31
Rot. Bonds8

About tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride

tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride (PubChem CID 23296868) has the molecular formula C44H44Cl2O8Zr2-2 and a molecular weight of 954.18 g/mol. Its IUPAC name is tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride
PubChem CID23296868
Molecular FormulaC44H44Cl2O8Zr2-2
Molecular Weight954.18 g/mol
Exact Mass950.05
IUPAC Nametetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCOc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C11H11O2.2ClH.2Zr/c4*1-12-10-6-7-11(13-2)9-5-3-4-8(9)10;;;;/h4*3-7H,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyCRIKGENNKZCWGR-UHFFFAOYSA-L
XLogP4.31
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500954.18
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The IUPAC name of tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride (CID 23296868) is tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride.
What is the SMILES notation for tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The canonical SMILES for tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride is COc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.COc1ccc(OC)c2[cH-]ccc12.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The InChIKey is CRIKGENNKZCWGR-UHFFFAOYSA-L. The full InChI is InChI=1S/4C11H11O2.2ClH.2Zr/c4*1-12-10-6-7-11(13-2)9-5-3-4-8(9)10;;;;/h4*3-7H,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride?
tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride has a molecular weight of 954.18 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride is sourced from PubChem (CID 23296868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).