2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride

C20H18Cl2Zr — CID 18369854

IUPAC2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
SMILESCCc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C11H11.C9H7.2ClH.Zr/c1-2-9-7-10-5-3-4-6-11(10)8-9;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,2H2,1H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyPXJAGMPNCWMLAV-UHFFFAOYSA-L
MW420.49 g/mol
LogP-0.31
Rot. Bonds1

About 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride

2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 18369854) has the molecular formula C20H18Cl2Zr and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID18369854
Molecular FormulaC20H18Cl2Zr
Molecular Weight420.49 g/mol
Exact Mass417.98
IUPAC Name2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
SMILESCCc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C11H11.C9H7.2ClH.Zr/c1-2-9-7-10-5-3-4-6-11(10)8-9;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,2H2,1H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyPXJAGMPNCWMLAV-UHFFFAOYSA-L
XLogP-0.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 5-0.31
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 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride (CID 18369854) is 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride is CCc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is PXJAGMPNCWMLAV-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H11.C9H7.2ClH.Zr/c1-2-9-7-10-5-3-4-6-11(10)8-9;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,2H2,1H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride?
2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 420.49 g/mol, XLogP of -0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 18369854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).