2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide

C12H13I2Zr — CID 158280071

IUPAC2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide
SMILESCc1cc2c(C)ccc(C)c2[cH-]1.[I-].[I-].[Zr+3]
InChIInChI=1S/C12H13.2HI.Zr/c1-8-6-11-9(2)4-5-10(3)12(11)7-8;;;/h4-7H,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyJVPRWZCMCQIFCC-UHFFFAOYSA-L
MW502.27 g/mol
LogP-2.51
Rot. Bonds

About 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide

2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide (PubChem CID 158280071) has the molecular formula C12H13I2Zr and a molecular weight of 502.27 g/mol. Its IUPAC name is 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide.

Molecular Properties

Compound Name2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide
PubChem CID158280071
Molecular FormulaC12H13I2Zr
Molecular Weight502.27 g/mol
Exact Mass500.82
IUPAC Name2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide
SMILESCc1cc2c(C)ccc(C)c2[cH-]1.[I-].[I-].[Zr+3]
InChIInChI=1S/C12H13.2HI.Zr/c1-8-6-11-9(2)4-5-10(3)12(11)7-8;;;/h4-7H,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyJVPRWZCMCQIFCC-UHFFFAOYSA-L
XLogP-2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.27
LogP ≤ 5-2.51
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'}

Analyze 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide?
The IUPAC name of 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide (CID 158280071) is 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide.
What is the SMILES notation for 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide?
The canonical SMILES for 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide is Cc1cc2c(C)ccc(C)c2[cH-]1.[I-].[I-].[Zr+3].
What is the InChIKey of 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide?
The InChIKey is JVPRWZCMCQIFCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H13.2HI.Zr/c1-8-6-11-9(2)4-5-10(3)12(11)7-8;;;/h4-7H,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide?
2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide has a molecular weight of 502.27 g/mol, XLogP of -2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-1H-inden-1-ide;zirconium(3+);diiodide is sourced from PubChem (CID 158280071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).