penta-1,3-diene;zirconium(4+);triiodide

C5H7I3Zr — CID 174911383

IUPACpenta-1,3-diene;zirconium(4+);triiodide
SMILES[H]/[C-]=C\C=CC.[I-].[I-].[I-].[Zr+4]
InChIInChI=1S/C5H7.3HI.Zr/c1-3-5-4-2;;;;/h1,3-5H,2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyKQNDHTRIDNAFEN-UHFFFAOYSA-K
MW539.05 g/mol
LogP-7.44
Rot. Bonds1

About penta-1,3-diene;zirconium(4+);triiodide

penta-1,3-diene;zirconium(4+);triiodide (PubChem CID 174911383) has the molecular formula C5H7I3Zr and a molecular weight of 539.05 g/mol. Its IUPAC name is penta-1,3-diene;zirconium(4+);triiodide.

Molecular Properties

Compound Namepenta-1,3-diene;zirconium(4+);triiodide
PubChem CID174911383
Molecular FormulaC5H7I3Zr
Molecular Weight539.05 g/mol
Exact Mass537.67
IUPAC Namepenta-1,3-diene;zirconium(4+);triiodide
SMILES[H]/[C-]=C\C=CC.[I-].[I-].[I-].[Zr+4]
InChIInChI=1S/C5H7.3HI.Zr/c1-3-5-4-2;;;;/h1,3-5H,2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyKQNDHTRIDNAFEN-UHFFFAOYSA-K
XLogP-7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.05
LogP ≤ 5-7.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of penta-1,3-diene;zirconium(4+);triiodide?
The IUPAC name of penta-1,3-diene;zirconium(4+);triiodide (CID 174911383) is penta-1,3-diene;zirconium(4+);triiodide.
What is the SMILES notation for penta-1,3-diene;zirconium(4+);triiodide?
The canonical SMILES for penta-1,3-diene;zirconium(4+);triiodide is [H]/[C-]=C\C=CC.[I-].[I-].[I-].[Zr+4].
What is the InChIKey of penta-1,3-diene;zirconium(4+);triiodide?
The InChIKey is KQNDHTRIDNAFEN-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H7.3HI.Zr/c1-3-5-4-2;;;;/h1,3-5H,2H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of penta-1,3-diene;zirconium(4+);triiodide?
penta-1,3-diene;zirconium(4+);triiodide has a molecular weight of 539.05 g/mol, XLogP of -7.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-diene;zirconium(4+);triiodide is sourced from PubChem (CID 174911383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).