tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium

C24H37O6Zr- — CID 173215321

IUPACtris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium
SMILESCC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.3C5H10O2.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4(6)7;/h1-7H;3*1-3H3,(H,6,7);/q-1;;;;
InChIKeyJGELGYGOBGXSIT-UHFFFAOYSA-N
MW512.78 g/mol
LogP5.91
Rot. Bonds

About tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium

tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium (PubChem CID 173215321) has the molecular formula C24H37O6Zr- and a molecular weight of 512.78 g/mol. Its IUPAC name is tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium.

Molecular Properties

Compound Nametris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium
PubChem CID173215321
Molecular FormulaC24H37O6Zr-
Molecular Weight512.78 g/mol
Exact Mass511.16
IUPAC Nametris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium
SMILESCC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.3C5H10O2.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4(6)7;/h1-7H;3*1-3H3,(H,6,7);/q-1;;;;
InChIKeyJGELGYGOBGXSIT-UHFFFAOYSA-N
XLogP5.91
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

bis(1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+)
CID 23514276
tris(2,2-dimethylpropan-1-one);1H-inden-1-ide;zirconium(4+)
CID 174466791
1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
1H-inden-1-ide;titanium;dihydrochloride
CID 87738152
1H-inden-1-ide;titanium(3+);difluoride
CID 87792956
magnesium;1H-inden-1-ide;bromide
CID 12823996
bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)
CID 18781109
carbanide;1H-inden-1-ide;titanium(3+);trichloride
CID 157275442
azanide;1H-inden-1-ide;titanium(4+);dichloride
CID 175964725
bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride
CID 162097269
CID 22311255
CID 22311255
dimethylsilylidenethorium(2+);bis(1H-inden-1-ide)
CID 173292725

Frequently Asked Questions

What is the IUPAC name of tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium?
The IUPAC name of tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium (CID 173215321) is tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium.
What is the SMILES notation for tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium?
The canonical SMILES for tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium is CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium?
The InChIKey is JGELGYGOBGXSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.3C5H10O2.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4(6)7;/h1-7H;3*1-3H3,(H,6,7);/q-1;;;;.
What are the key properties of tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium?
tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium has a molecular weight of 512.78 g/mol, XLogP of 5.91, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium is sourced from PubChem (CID 173215321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).