3-butyl-1H-inden-1-ide;zirconium(3+);dichloride

C13H15Cl2Zr — CID 159056946

IUPAC3-butyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCCCCc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C13H15.2ClH.Zr/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;;;/h4-5,7-10H,2-3,6H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyPMNFUWVXAAZTKQ-UHFFFAOYSA-L
MW333.39 g/mol
LogP-2.09
Rot. Bonds3

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

3-butyl-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 159056946) has the molecular formula C13H15Cl2Zr and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-butyl-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3-butyl-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID159056946
Molecular FormulaC13H15Cl2Zr
Molecular Weight333.39 g/mol
Exact Mass330.96
IUPAC Name3-butyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCCCCc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C13H15.2ClH.Zr/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;;;/h4-5,7-10H,2-3,6H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyPMNFUWVXAAZTKQ-UHFFFAOYSA-L
XLogP-2.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-2.09
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-butyl-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 3-butyl-1H-inden-1-ide;zirconium(3+);dichloride (CID 159056946) is 3-butyl-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3-butyl-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 3-butyl-1H-inden-1-ide;zirconium(3+);dichloride is CCCCc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3-butyl-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is PMNFUWVXAAZTKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15.2ClH.Zr/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;;;/h4-5,7-10H,2-3,6H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-butyl-1H-inden-1-ide;zirconium(3+);dichloride?
3-butyl-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 333.39 g/mol, XLogP of -2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 159056946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).