CID 58162501

C18H12IrN4Y-2 — CID 58162501

IUPAC—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1nc3ccncc3n1c1ccncc21
InChIInChI=1S/C17H9N4.CH3.Ir.Y/c1-2-4-12-11(3-1)13-9-18-8-6-15(13)21-16-10-19-7-5-14(16)20-17(12)21;;;/h1-3,5-10H;1H3;;/q2*-1;;
InChIKeyRBJOOSKLNNMSFB-UHFFFAOYSA-N
MW565.45 g/mol
LogP3.83
Rot. Bonds

About CID 58162501

CID 58162501 (PubChem CID 58162501) has the molecular formula C18H12IrN4Y-2 and a molecular weight of 565.45 g/mol.

Molecular Properties

Compound NameCID 58162501
PubChem CID58162501
Molecular FormulaC18H12IrN4Y-2
Molecular Weight565.45 g/mol
Exact Mass565.98
IUPAC Name—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1nc3ccncc3n1c1ccncc21
InChIInChI=1S/C17H9N4.CH3.Ir.Y/c1-2-4-12-11(3-1)13-9-18-8-6-15(13)21-16-10-19-7-5-14(16)20-17(12)21;;;/h1-3,5-10H;1H3;;/q2*-1;;
InChIKeyRBJOOSKLNNMSFB-UHFFFAOYSA-N
XLogP3.83
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58162501?
The IUPAC name of CID 58162501 (CID 58162501) is not available.
What is the SMILES notation for CID 58162501?
The canonical SMILES for CID 58162501 is [CH3-].[Ir].[Y].[c-]1cccc2c1c1nc3ccncc3n1c1ccncc21.
What is the InChIKey of CID 58162501?
The InChIKey is RBJOOSKLNNMSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N4.CH3.Ir.Y/c1-2-4-12-11(3-1)13-9-18-8-6-15(13)21-16-10-19-7-5-14(16)20-17(12)21;;;/h1-3,5-10H;1H3;;/q2*-1;;.
What are the key properties of CID 58162501?
CID 58162501 has a molecular weight of 565.45 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58162501 is sourced from PubChem (CID 58162501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).