bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)

C32H28Br2O2Zr — CID 22676204

IUPACbis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)
SMILESCc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Oc1ccc(Br)cc1.Oc1ccc(Br)cc1.[Zr+2]
InChIInChI=1S/2C10H9.2C6H5BrO.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*7-5-1-3-6(8)4-2-5;/h2*2-7H,1H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyCVEYMSZSJAHQOT-UHFFFAOYSA-N
MW695.61 g/mol
LogP10.04
Rot. Bonds

About bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)

bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+) (PubChem CID 22676204) has the molecular formula C32H28Br2O2Zr and a molecular weight of 695.61 g/mol. Its IUPAC name is bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+).

Molecular Properties

Compound Namebis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)
PubChem CID22676204
Molecular FormulaC32H28Br2O2Zr
Molecular Weight695.61 g/mol
Exact Mass691.95
IUPAC Namebis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)
SMILESCc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Oc1ccc(Br)cc1.Oc1ccc(Br)cc1.[Zr+2]
InChIInChI=1S/2C10H9.2C6H5BrO.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*7-5-1-3-6(8)4-2-5;/h2*2-7H,1H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyCVEYMSZSJAHQOT-UHFFFAOYSA-N
XLogP10.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.61
LogP ≤ 510.04
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(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)?
The IUPAC name of bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+) (CID 22676204) is bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+).
What is the SMILES notation for bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)?
The canonical SMILES for bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+) is Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Oc1ccc(Br)cc1.Oc1ccc(Br)cc1.[Zr+2].
What is the InChIKey of bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)?
The InChIKey is CVEYMSZSJAHQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9.2C6H5BrO.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*7-5-1-3-6(8)4-2-5;/h2*2-7H,1H3;2*1-4,8H;/q2*-1;;;+2.
What are the key properties of bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+)?
bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+) has a molecular weight of 695.61 g/mol, XLogP of 10.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromophenol);bis(2-methyl-1H-inden-1-ide);zirconium(2+) is sourced from PubChem (CID 22676204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).