tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride

C92H108Cl2Zr2-2 — CID 22283856

IUPACtetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C23H27.2ClH.2Zr/c4*1-22(2,3)20-13-19(14-21(15-20)23(4,5)6)18-11-16-9-7-8-10-17(16)12-18;;;;/h4*7-15H,1-6H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyQPAOGGHNKYSGCT-UHFFFAOYSA-L
MW1467.23 g/mol
LogP21.29
Rot. Bonds4

About tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride

tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride (PubChem CID 22283856) has the molecular formula C92H108Cl2Zr2-2 and a molecular weight of 1467.23 g/mol. Its IUPAC name is tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride
PubChem CID22283856
Molecular FormulaC92H108Cl2Zr2-2
Molecular Weight1467.23 g/mol
Exact Mass1462.59
IUPAC Nametetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C23H27.2ClH.2Zr/c4*1-22(2,3)20-13-19(14-21(15-20)23(4,5)6)18-11-16-9-7-8-10-17(16)12-18;;;;/h4*7-15H,1-6H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyQPAOGGHNKYSGCT-UHFFFAOYSA-L
XLogP21.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001467.23
LogP ≤ 521.29
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-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The IUPAC name of tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride (CID 22283856) is tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride.
What is the SMILES notation for tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The canonical SMILES for tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride is CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3ccccc3[cH-]2)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The InChIKey is QPAOGGHNKYSGCT-UHFFFAOYSA-L. The full InChI is InChI=1S/4C23H27.2ClH.2Zr/c4*1-22(2,3)20-13-19(14-21(15-20)23(4,5)6)18-11-16-9-7-8-10-17(16)12-18;;;;/h4*7-15H,1-6H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride?
tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride has a molecular weight of 1467.23 g/mol, XLogP of 21.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride is sourced from PubChem (CID 22283856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).