tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride

C52H60Cl2Zr2-2 — CID 22463160

IUPACtetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C13H15.2ClH.2Zr/c4*1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;;;;/h4*4-9H,1-3H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyWDAHXRDUPKQTKI-UHFFFAOYSA-L
MW938.41 g/mol
LogP9.43
Rot. Bonds

About tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride

tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride (PubChem CID 22463160) has the molecular formula C52H60Cl2Zr2-2 and a molecular weight of 938.41 g/mol. Its IUPAC name is tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
PubChem CID22463160
Molecular FormulaC52H60Cl2Zr2-2
Molecular Weight938.41 g/mol
Exact Mass934.22
IUPAC Nametetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C13H15.2ClH.2Zr/c4*1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;;;;/h4*4-9H,1-3H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyWDAHXRDUPKQTKI-UHFFFAOYSA-L
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.41
LogP ≤ 59.43
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(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The IUPAC name of tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride (CID 22463160) is tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride.
What is the SMILES notation for tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The canonical SMILES for tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride is CC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.CC(C)(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The InChIKey is WDAHXRDUPKQTKI-UHFFFAOYSA-L. The full InChI is InChI=1S/4C13H15.2ClH.2Zr/c4*1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;;;;/h4*4-9H,1-3H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride has a molecular weight of 938.41 g/mol, XLogP of 9.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-tert-butyl-1H-inden-1-ide);bis(zirconium(2+));dichloride is sourced from PubChem (CID 22463160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).