bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)

C40H46O2Zr — CID 22676249

IUPACbis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)
SMILESCC(C)c1cccc(O)c1.CC(C)c1cccc(O)c1.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.[Zr+2]
InChIInChI=1S/2C11H11.2C9H12O.Zr/c2*1-8-6-10-4-3-5-11(10)7-9(8)2;2*1-7(2)8-4-3-5-9(10)6-8;/h2*3-7H,1-2H3;2*3-7,10H,1-2H3;/q2*-1;;;+2
InChIKeyXBDDOWQLKVTKMV-UHFFFAOYSA-N
MW650.03 g/mol
LogP11.38
Rot. Bonds2

About bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)

bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+) (PubChem CID 22676249) has the molecular formula C40H46O2Zr and a molecular weight of 650.03 g/mol. Its IUPAC name is bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+).

Molecular Properties

Compound Namebis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)
PubChem CID22676249
Molecular FormulaC40H46O2Zr
Molecular Weight650.03 g/mol
Exact Mass648.25
IUPAC Namebis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)
SMILESCC(C)c1cccc(O)c1.CC(C)c1cccc(O)c1.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.[Zr+2]
InChIInChI=1S/2C11H11.2C9H12O.Zr/c2*1-8-6-10-4-3-5-11(10)7-9(8)2;2*1-7(2)8-4-3-5-9(10)6-8;/h2*3-7H,1-2H3;2*3-7,10H,1-2H3;/q2*-1;;;+2
InChIKeyXBDDOWQLKVTKMV-UHFFFAOYSA-N
XLogP11.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.03
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)?
The IUPAC name of bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+) (CID 22676249) is bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+).
What is the SMILES notation for bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)?
The canonical SMILES for bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+) is CC(C)c1cccc(O)c1.CC(C)c1cccc(O)c1.Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.[Zr+2].
What is the InChIKey of bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)?
The InChIKey is XBDDOWQLKVTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11.2C9H12O.Zr/c2*1-8-6-10-4-3-5-11(10)7-9(8)2;2*1-7(2)8-4-3-5-9(10)6-8;/h2*3-7H,1-2H3;2*3-7,10H,1-2H3;/q2*-1;;;+2.
What are the key properties of bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+)?
bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+) has a molecular weight of 650.03 g/mol, XLogP of 11.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6-dimethyl-1H-inden-1-ide);bis(3-propan-2-ylphenol);zirconium(2+) is sourced from PubChem (CID 22676249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).