2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride

C20H17Cl2O2Zr — CID 158135450

IUPAC2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride
SMILESOCCOC1=Cc2ccccc2C1c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H17O2.2ClH.Zr/c21-9-10-22-19-13-16-7-3-4-8-18(16)20(19)17-11-14-5-1-2-6-15(14)12-17;;;/h1-8,11-13,20-21H,9-10H2;2*1H;/q-1;;;+3/p-2
InChIKeyJNXHGUVLLSTHDB-UHFFFAOYSA-L
MW451.48 g/mol
LogP-1.94
Rot. Bonds4

About 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride

2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride (PubChem CID 158135450) has the molecular formula C20H17Cl2O2Zr and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride
PubChem CID158135450
Molecular FormulaC20H17Cl2O2Zr
Molecular Weight451.48 g/mol
Exact Mass448.97
IUPAC Name2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride
SMILESOCCOC1=Cc2ccccc2C1c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H17O2.2ClH.Zr/c21-9-10-22-19-13-16-7-3-4-8-18(16)20(19)17-11-14-5-1-2-6-15(14)12-17;;;/h1-8,11-13,20-21H,9-10H2;2*1H;/q-1;;;+3/p-2
InChIKeyJNXHGUVLLSTHDB-UHFFFAOYSA-L
XLogP-1.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
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 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride?
The IUPAC name of 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride (CID 158135450) is 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride.
What is the SMILES notation for 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride?
The canonical SMILES for 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride is OCCOC1=Cc2ccccc2C1c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride?
The InChIKey is JNXHGUVLLSTHDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17O2.2ClH.Zr/c21-9-10-22-19-13-16-7-3-4-8-18(16)20(19)17-11-14-5-1-2-6-15(14)12-17;;;/h1-8,11-13,20-21H,9-10H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride?
2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride has a molecular weight of 451.48 g/mol, XLogP of -1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1H-inden-1-id-2-yl)-1H-inden-2-yl]oxy]ethanol;zirconium(3+);dichloride is sourced from PubChem (CID 158135450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).