3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium

C19H19Zr- — CID 152512342

IUPAC3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium
SMILESCC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.[Zr]
InChIInChI=1S/C19H19.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;/h4-13H,1-3H3;/q-1;
InChIKeyYFDBGZPRGYZEFA-UHFFFAOYSA-N
MW338.59 g/mol
LogP5.52
Rot. Bonds1

About 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium

3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium (PubChem CID 152512342) has the molecular formula C19H19Zr- and a molecular weight of 338.59 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium
PubChem CID152512342
Molecular FormulaC19H19Zr-
Molecular Weight338.59 g/mol
Exact Mass337.05
IUPAC Name3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium
SMILESCC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.[Zr]
InChIInChI=1S/C19H19.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;/h4-13H,1-3H3;/q-1;
InChIKeyYFDBGZPRGYZEFA-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.59
LogP ≤ 55.52
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 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium?
The IUPAC name of 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium (CID 152512342) is 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium?
The canonical SMILES for 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium is CC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.[Zr].
What is the InChIKey of 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium?
The InChIKey is YFDBGZPRGYZEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;/h4-13H,1-3H3;/q-1;.
What are the key properties of 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium?
3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium has a molecular weight of 338.59 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium is sourced from PubChem (CID 152512342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).