CID 58517527

C9H6IrN3- — CID 58517527

IUPAC—
SMILES[Ir].[c-]1ccn2ccn3ccnc3c12
InChIInChI=1S/C9H6N3.Ir/c1-2-8-9-10-3-5-12(9)7-6-11(8)4-1;/h1,3-7H;/q-1;
InChIKeyWKOJADVSQJQKNM-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.38
Rot. Bonds

About CID 58517527

CID 58517527 (PubChem CID 58517527) has the molecular formula C9H6IrN3- and a molecular weight of 348.39 g/mol.

Molecular Properties

Compound NameCID 58517527
PubChem CID58517527
Molecular FormulaC9H6IrN3-
Molecular Weight348.39 g/mol
Exact Mass349.02
IUPAC Name—
SMILES[Ir].[c-]1ccn2ccn3ccnc3c12
InChIInChI=1S/C9H6N3.Ir/c1-2-8-9-10-3-5-12(9)7-6-11(8)4-1;/h1,3-7H;/q-1;
InChIKeyWKOJADVSQJQKNM-UHFFFAOYSA-N
XLogP1.38
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 58517527 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58517527?
The IUPAC name of CID 58517527 (CID 58517527) is not available.
What is the SMILES notation for CID 58517527?
The canonical SMILES for CID 58517527 is [Ir].[c-]1ccn2ccn3ccnc3c12.
What is the InChIKey of CID 58517527?
The InChIKey is WKOJADVSQJQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N3.Ir/c1-2-8-9-10-3-5-12(9)7-6-11(8)4-1;/h1,3-7H;/q-1;.
What are the key properties of CID 58517527?
CID 58517527 has a molecular weight of 348.39 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58517527 is sourced from PubChem (CID 58517527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).