CID 58162800

C13H10IrN4Y-2 — CID 58162800

IUPAC—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1ncnn1c1cccn21
InChIInChI=1S/C12H7N4.CH3.Ir.Y/c1-2-5-10-9(4-1)12-13-8-14-16(12)11-6-3-7-15(10)11;;;/h1-3,5-8H;1H3;;/q2*-1;;
InChIKeySROASJZGFHNZDI-UHFFFAOYSA-N
MW503.37 g/mol
LogP2.38
Rot. Bonds

About CID 58162800

CID 58162800 (PubChem CID 58162800) has the molecular formula C13H10IrN4Y-2 and a molecular weight of 503.37 g/mol.

Molecular Properties

Compound NameCID 58162800
PubChem CID58162800
Molecular FormulaC13H10IrN4Y-2
Molecular Weight503.37 g/mol
Exact Mass503.96
IUPAC Name—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1ncnn1c1cccn21
InChIInChI=1S/C12H7N4.CH3.Ir.Y/c1-2-5-10-9(4-1)12-13-8-14-16(12)11-6-3-7-15(10)11;;;/h1-3,5-8H;1H3;;/q2*-1;;
InChIKeySROASJZGFHNZDI-UHFFFAOYSA-N
XLogP2.38
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 58162800?
The IUPAC name of CID 58162800 (CID 58162800) is not available.
What is the SMILES notation for CID 58162800?
The canonical SMILES for CID 58162800 is [CH3-].[Ir].[Y].[c-]1cccc2c1c1ncnn1c1cccn21.
What is the InChIKey of CID 58162800?
The InChIKey is SROASJZGFHNZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N4.CH3.Ir.Y/c1-2-5-10-9(4-1)12-13-8-14-16(12)11-6-3-7-15(10)11;;;/h1-3,5-8H;1H3;;/q2*-1;;.
What are the key properties of CID 58162800?
CID 58162800 has a molecular weight of 503.37 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58162800 is sourced from PubChem (CID 58162800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).