iridium(3+);tris(2-phenylpyrimidine)

C30H21IrN6 — CID 58351453

IUPACiridium(3+);tris(2-phenylpyrimidine)
SMILES[Ir+3].[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1
InChIInChI=1S/3C10H7N2.Ir/c3*1-2-5-9(6-3-1)10-11-7-4-8-12-10;/h3*1-5,7-8H;/q3*-1;+3
InChIKeyGKSFKFDQSRZLSB-UHFFFAOYSA-N
MW657.76 g/mol
LogP5.83
Rot. Bonds3

About iridium(3+);tris(2-phenylpyrimidine)

iridium(3+);tris(2-phenylpyrimidine) (PubChem CID 58351453) has the molecular formula C30H21IrN6 and a molecular weight of 657.76 g/mol. Its IUPAC name is iridium(3+);tris(2-phenylpyrimidine).

Molecular Properties

Compound Nameiridium(3+);tris(2-phenylpyrimidine)
PubChem CID58351453
Molecular FormulaC30H21IrN6
Molecular Weight657.76 g/mol
Exact Mass658.15
IUPAC Nameiridium(3+);tris(2-phenylpyrimidine)
SMILES[Ir+3].[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1
InChIInChI=1S/3C10H7N2.Ir/c3*1-2-5-9(6-3-1)10-11-7-4-8-12-10;/h3*1-5,7-8H;/q3*-1;+3
InChIKeyGKSFKFDQSRZLSB-UHFFFAOYSA-N
XLogP5.83
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iridium(3+);tris(2-phenylpyrimidine) 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 iridium(3+);tris(2-phenylpyrimidine)?
The IUPAC name of iridium(3+);tris(2-phenylpyrimidine) (CID 58351453) is iridium(3+);tris(2-phenylpyrimidine).
What is the SMILES notation for iridium(3+);tris(2-phenylpyrimidine)?
The canonical SMILES for iridium(3+);tris(2-phenylpyrimidine) is [Ir+3].[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1.
What is the InChIKey of iridium(3+);tris(2-phenylpyrimidine)?
The InChIKey is GKSFKFDQSRZLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H7N2.Ir/c3*1-2-5-9(6-3-1)10-11-7-4-8-12-10;/h3*1-5,7-8H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-phenylpyrimidine)?
iridium(3+);tris(2-phenylpyrimidine) has a molecular weight of 657.76 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-phenylpyrimidine) is sourced from PubChem (CID 58351453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).