1H-inden-1-ide;zirconium(3+);diphenoxide

C21H17O2Zr — CID 87733882

IUPAC1H-inden-1-ide;zirconium(3+);diphenoxide
SMILES[O-]c1ccccc1.[O-]c1ccccc1.[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C6H6O.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*7-6-4-2-1-3-5-6;/h1-7H;2*1-5,7H;/q-1;;;+3/p-2
InChIKeyWHKZOSHQIZIYKA-UHFFFAOYSA-L
MW392.59 g/mol
LogP4.08
Rot. Bonds

About 1H-inden-1-ide;zirconium(3+);diphenoxide

1H-inden-1-ide;zirconium(3+);diphenoxide (PubChem CID 87733882) has the molecular formula C21H17O2Zr and a molecular weight of 392.59 g/mol. Its IUPAC name is 1H-inden-1-ide;zirconium(3+);diphenoxide.

Molecular Properties

Compound Name1H-inden-1-ide;zirconium(3+);diphenoxide
PubChem CID87733882
Molecular FormulaC21H17O2Zr
Molecular Weight392.59 g/mol
Exact Mass391.03
IUPAC Name1H-inden-1-ide;zirconium(3+);diphenoxide
SMILES[O-]c1ccccc1.[O-]c1ccccc1.[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C6H6O.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*7-6-4-2-1-3-5-6;/h1-7H;2*1-5,7H;/q-1;;;+3/p-2
InChIKeyWHKZOSHQIZIYKA-UHFFFAOYSA-L
XLogP4.08
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
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 1H-inden-1-ide;zirconium(3+);diphenoxide?
The IUPAC name of 1H-inden-1-ide;zirconium(3+);diphenoxide (CID 87733882) is 1H-inden-1-ide;zirconium(3+);diphenoxide.
What is the SMILES notation for 1H-inden-1-ide;zirconium(3+);diphenoxide?
The canonical SMILES for 1H-inden-1-ide;zirconium(3+);diphenoxide is [O-]c1ccccc1.[O-]c1ccccc1.[Zr+3].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 1H-inden-1-ide;zirconium(3+);diphenoxide?
The InChIKey is WHKZOSHQIZIYKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7.2C6H6O.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*7-6-4-2-1-3-5-6;/h1-7H;2*1-5,7H;/q-1;;;+3/p-2.
What are the key properties of 1H-inden-1-ide;zirconium(3+);diphenoxide?
1H-inden-1-ide;zirconium(3+);diphenoxide has a molecular weight of 392.59 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-ide;zirconium(3+);diphenoxide is sourced from PubChem (CID 87733882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).