CID 58162578

C14H11IrN3Y-2 — CID 58162578

IUPAC—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1nccn1c1cccn21
InChIInChI=1S/C13H8N3.CH3.Ir.Y/c1-2-5-11-10(4-1)13-14-7-9-16(13)12-6-3-8-15(11)12;;;/h1-3,5-9H;1H3;;/q2*-1;;
InChIKeyMHLNHGFEKSTLBY-UHFFFAOYSA-N
MW502.39 g/mol
LogP2.99
Rot. Bonds

About CID 58162578

CID 58162578 (PubChem CID 58162578) has the molecular formula C14H11IrN3Y-2 and a molecular weight of 502.39 g/mol.

Molecular Properties

Compound NameCID 58162578
PubChem CID58162578
Molecular FormulaC14H11IrN3Y-2
Molecular Weight502.39 g/mol
Exact Mass502.97
IUPAC Name—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1nccn1c1cccn21
InChIInChI=1S/C13H8N3.CH3.Ir.Y/c1-2-5-11-10(4-1)13-14-7-9-16(13)12-6-3-8-15(11)12;;;/h1-3,5-9H;1H3;;/q2*-1;;
InChIKeyMHLNHGFEKSTLBY-UHFFFAOYSA-N
XLogP2.99
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 58162578?
The IUPAC name of CID 58162578 (CID 58162578) is not available.
What is the SMILES notation for CID 58162578?
The canonical SMILES for CID 58162578 is [CH3-].[Ir].[Y].[c-]1cccc2c1c1nccn1c1cccn21.
What is the InChIKey of CID 58162578?
The InChIKey is MHLNHGFEKSTLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N3.CH3.Ir.Y/c1-2-5-11-10(4-1)13-14-7-9-16(13)12-6-3-8-15(11)12;;;/h1-3,5-9H;1H3;;/q2*-1;;.
What are the key properties of CID 58162578?
CID 58162578 has a molecular weight of 502.39 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58162578 is sourced from PubChem (CID 58162578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).