bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride

C28H34Cl2Zr — CID 157387836

IUPACbis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride
SMILESCc1cc2cc(C(C)(C)C)ccc2[cH-]1.Cc1cc2cc(C(C)(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H17.2ClH.Zr/c2*1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;;;/h2*5-9H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVJFJQFPPIZKQRL-UHFFFAOYSA-L
MW532.71 g/mol
LogP2.33
Rot. Bonds

About bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride

bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride (PubChem CID 157387836) has the molecular formula C28H34Cl2Zr and a molecular weight of 532.71 g/mol. Its IUPAC name is bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride
PubChem CID157387836
Molecular FormulaC28H34Cl2Zr
Molecular Weight532.71 g/mol
Exact Mass530.11
IUPAC Namebis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride
SMILESCc1cc2cc(C(C)(C)C)ccc2[cH-]1.Cc1cc2cc(C(C)(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H17.2ClH.Zr/c2*1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;;;/h2*5-9H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVJFJQFPPIZKQRL-UHFFFAOYSA-L
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 52.33
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 bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride?
The IUPAC name of bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride (CID 157387836) is bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride is Cc1cc2cc(C(C)(C)C)ccc2[cH-]1.Cc1cc2cc(C(C)(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride?
The InChIKey is VJFJQFPPIZKQRL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.2ClH.Zr/c2*1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;;;/h2*5-9H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride?
bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride has a molecular weight of 532.71 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-tert-butyl-2-methyl-1H-inden-1-ide);zirconium(4+);dichloride is sourced from PubChem (CID 157387836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).