CID 58162508

C19H15IrN4Y — CID 58162508

IUPAC—
SMILES[CH3-].[Ir+3].[Y].[c-]1cccc2c1N1[CH-]N(c3ccccc3)C=C1c1ccnn1-2
InChIInChI=1S/C18H12N4.CH3.Ir.Y/c1-2-6-14(7-3-1)20-12-18-17-10-11-19-22(17)16-9-5-4-8-15(16)21(18)13-20;;;/h1-7,9-13H;1H3;;/q-2;-1;+3;
InChIKeyKCXSIVQTTHFGEU-UHFFFAOYSA-N
MW580.48 g/mol
LogP3.88
Rot. Bonds1

About CID 58162508

CID 58162508 (PubChem CID 58162508) has the molecular formula C19H15IrN4Y and a molecular weight of 580.48 g/mol.

Molecular Properties

Compound NameCID 58162508
PubChem CID58162508
Molecular FormulaC19H15IrN4Y
Molecular Weight580.48 g/mol
Exact Mass581.00
IUPAC Name—
SMILES[CH3-].[Ir+3].[Y].[c-]1cccc2c1N1[CH-]N(c3ccccc3)C=C1c1ccnn1-2
InChIInChI=1S/C18H12N4.CH3.Ir.Y/c1-2-6-14(7-3-1)20-12-18-17-10-11-19-22(17)16-9-5-4-8-15(16)21(18)13-20;;;/h1-7,9-13H;1H3;;/q-2;-1;+3;
InChIKeyKCXSIVQTTHFGEU-UHFFFAOYSA-N
XLogP3.88
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.48
LogP ≤ 53.88
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 58162508?
The IUPAC name of CID 58162508 (CID 58162508) is not available.
What is the SMILES notation for CID 58162508?
The canonical SMILES for CID 58162508 is [CH3-].[Ir+3].[Y].[c-]1cccc2c1N1[CH-]N(c3ccccc3)C=C1c1ccnn1-2.
What is the InChIKey of CID 58162508?
The InChIKey is KCXSIVQTTHFGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4.CH3.Ir.Y/c1-2-6-14(7-3-1)20-12-18-17-10-11-19-22(17)16-9-5-4-8-15(16)21(18)13-20;;;/h1-7,9-13H;1H3;;/q-2;-1;+3;.
What are the key properties of CID 58162508?
CID 58162508 has a molecular weight of 580.48 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58162508 is sourced from PubChem (CID 58162508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).