CID 58162694

C12H9IrN5Y-2 — CID 58162694

IUPAC—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1ncnn1c1nccn21
InChIInChI=1S/C11H6N5.CH3.Ir.Y/c1-2-4-9-8(3-1)10-13-7-14-16(10)11-12-5-6-15(9)11;;;/h1-2,4-7H;1H3;;/q2*-1;;
InChIKeyVPIQBYLVYJWTAE-UHFFFAOYSA-N
MW504.36 g/mol
LogP1.78
Rot. Bonds

About CID 58162694

CID 58162694 (PubChem CID 58162694) has the molecular formula C12H9IrN5Y-2 and a molecular weight of 504.36 g/mol.

Molecular Properties

Compound NameCID 58162694
PubChem CID58162694
Molecular FormulaC12H9IrN5Y-2
Molecular Weight504.36 g/mol
Exact Mass504.96
IUPAC Name—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1ncnn1c1nccn21
InChIInChI=1S/C11H6N5.CH3.Ir.Y/c1-2-4-9-8(3-1)10-13-7-14-16(10)11-12-5-6-15(9)11;;;/h1-2,4-7H;1H3;;/q2*-1;;
InChIKeyVPIQBYLVYJWTAE-UHFFFAOYSA-N
XLogP1.78
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.36
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 CID 58162694?
The IUPAC name of CID 58162694 (CID 58162694) is not available.
What is the SMILES notation for CID 58162694?
The canonical SMILES for CID 58162694 is [CH3-].[Ir].[Y].[c-]1cccc2c1c1ncnn1c1nccn21.
What is the InChIKey of CID 58162694?
The InChIKey is VPIQBYLVYJWTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N5.CH3.Ir.Y/c1-2-4-9-8(3-1)10-13-7-14-16(10)11-12-5-6-15(9)11;;;/h1-2,4-7H;1H3;;/q2*-1;;.
What are the key properties of CID 58162694?
CID 58162694 has a molecular weight of 504.36 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58162694 is sourced from PubChem (CID 58162694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).