tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride

C48H52Cl2Zr2-2 — CID 22463162

IUPACtetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C12H13.2ClH.2Zr/c4*1-8-4-10(3)12-7-9(2)6-11(12)5-8;;;;/h4*4-7H,1-3H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyVZGGSGRNKKZXTN-UHFFFAOYSA-L
MW882.30 g/mol
LogP7.94
Rot. Bonds

About tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride

tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride (PubChem CID 22463162) has the molecular formula C48H52Cl2Zr2-2 and a molecular weight of 882.30 g/mol. Its IUPAC name is tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
PubChem CID22463162
Molecular FormulaC48H52Cl2Zr2-2
Molecular Weight882.30 g/mol
Exact Mass878.16
IUPAC Nametetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C12H13.2ClH.2Zr/c4*1-8-4-10(3)12-7-9(2)6-11(12)5-8;;;;/h4*4-7H,1-3H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyVZGGSGRNKKZXTN-UHFFFAOYSA-L
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.30
LogP ≤ 57.94
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(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The IUPAC name of tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride (CID 22463162) is tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride.
What is the SMILES notation for tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The canonical SMILES for tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride is Cc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The InChIKey is VZGGSGRNKKZXTN-UHFFFAOYSA-L. The full InChI is InChI=1S/4C12H13.2ClH.2Zr/c4*1-8-4-10(3)12-7-9(2)6-11(12)5-8;;;;/h4*4-7H,1-3H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride has a molecular weight of 882.30 g/mol, XLogP of 7.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride is sourced from PubChem (CID 22463162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).