tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)

C24H34O3Zr — CID 174466791

IUPACtris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)
SMILESCC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.3C5H9O.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4-6;/h1-7H;3*1-3H3;/q4*-1;+4
InChIKeyBMHKYLRMRJARBF-UHFFFAOYSA-N
MW461.76 g/mol
LogP5.98
Rot. Bonds

About tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)

tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+) (PubChem CID 174466791) has the molecular formula C24H34O3Zr and a molecular weight of 461.76 g/mol. Its IUPAC name is tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+).

Molecular Properties

Compound Nametris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)
PubChem CID174466791
Molecular FormulaC24H34O3Zr
Molecular Weight461.76 g/mol
Exact Mass460.16
IUPAC Nametris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)
SMILESCC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.3C5H9O.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4-6;/h1-7H;3*1-3H3;/q4*-1;+4
InChIKeyBMHKYLRMRJARBF-UHFFFAOYSA-N
XLogP5.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.76
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)?
The IUPAC name of tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+) (CID 174466791) is tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+).
What is the SMILES notation for tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)?
The canonical SMILES for tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+) is CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.CC(C)(C)[C-]=O.[Zr+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)?
The InChIKey is BMHKYLRMRJARBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.3C5H9O.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4-6;/h1-7H;3*1-3H3;/q4*-1;+4.
What are the key properties of tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)?
tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+) has a molecular weight of 461.76 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+) is sourced from PubChem (CID 174466791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).