4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide

C9H11Br3Zr — CID 162221677

IUPAC4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide
SMILES[Br-].[Br-].[Br-].[Zr+4].c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.3BrH.Zr/c1-2-5-9-7-3-6-8(9)4-1;;;;/h3,6-7H,1-2,4-5H2;3*1H;/q-1;;;;+4/p-3
InChIKeyJZSWMJNFIMVDBS-UHFFFAOYSA-K
MW450.12 g/mol
LogP-6.71
Rot. Bonds

About 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide

4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide (PubChem CID 162221677) has the molecular formula C9H11Br3Zr and a molecular weight of 450.12 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide
PubChem CID162221677
Molecular FormulaC9H11Br3Zr
Molecular Weight450.12 g/mol
Exact Mass445.75
IUPAC Name4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide
SMILES[Br-].[Br-].[Br-].[Zr+4].c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.3BrH.Zr/c1-2-5-9-7-3-6-8(9)4-1;;;;/h3,6-7H,1-2,4-5H2;3*1H;/q-1;;;;+4/p-3
InChIKeyJZSWMJNFIMVDBS-UHFFFAOYSA-K
XLogP-6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.12
LogP ≤ 5-6.71
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 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide?
The IUPAC name of 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide (CID 162221677) is 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide.
What is the SMILES notation for 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide?
The canonical SMILES for 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide is [Br-].[Br-].[Br-].[Zr+4].c1cc2c([cH-]1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide?
The InChIKey is JZSWMJNFIMVDBS-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H11.3BrH.Zr/c1-2-5-9-7-3-6-8(9)4-1;;;;/h3,6-7H,1-2,4-5H2;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide?
4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide has a molecular weight of 450.12 g/mol, XLogP of -6.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(4+);tribromide is sourced from PubChem (CID 162221677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).