iridium(3+);tris(1-phenyl-2-phenylimidazole)

C45H33IrN6 — CID 58401377

IUPACiridium(3+);tris(1-phenyl-2-phenylimidazole)
SMILES[Ir+3].[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1
InChIInChI=1S/3C15H11N2.Ir/c3*1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;/h3*1-7,9-12H;/q3*-1;+3
InChIKeyGIXRJGZOLDGYCK-UHFFFAOYSA-N
MW850.02 g/mol
LogP10.02
Rot. Bonds6

About iridium(3+);tris(1-phenyl-2-phenylimidazole)

iridium(3+);tris(1-phenyl-2-phenylimidazole) (PubChem CID 58401377) has the molecular formula C45H33IrN6 and a molecular weight of 850.02 g/mol. Its IUPAC name is iridium(3+);tris(1-phenyl-2-phenylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-phenyl-2-phenylimidazole)
PubChem CID58401377
Molecular FormulaC45H33IrN6
Molecular Weight850.02 g/mol
Exact Mass850.24
IUPAC Nameiridium(3+);tris(1-phenyl-2-phenylimidazole)
SMILES[Ir+3].[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1
InChIInChI=1S/3C15H11N2.Ir/c3*1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;/h3*1-7,9-12H;/q3*-1;+3
InChIKeyGIXRJGZOLDGYCK-UHFFFAOYSA-N
XLogP10.02
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)
CID 59348298
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
iridium;1-naphthalen-1-yl-2-phenylimidazole
CID 58113418
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 59546936
1-phenyl-2-[3-(1-phenylimidazol-2-yl)phenyl]imidazole
CID 58965505
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
CID 59479593
CID 59479593
iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)
CID 86292853
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-phenyl-2-phenylimidazole)?
The IUPAC name of iridium(3+);tris(1-phenyl-2-phenylimidazole) (CID 58401377) is iridium(3+);tris(1-phenyl-2-phenylimidazole).
What is the SMILES notation for iridium(3+);tris(1-phenyl-2-phenylimidazole)?
The canonical SMILES for iridium(3+);tris(1-phenyl-2-phenylimidazole) is [Ir+3].[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.
What is the InChIKey of iridium(3+);tris(1-phenyl-2-phenylimidazole)?
The InChIKey is GIXRJGZOLDGYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H11N2.Ir/c3*1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;/h3*1-7,9-12H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-phenyl-2-phenylimidazole)?
iridium(3+);tris(1-phenyl-2-phenylimidazole) has a molecular weight of 850.02 g/mol, XLogP of 10.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-phenyl-2-phenylimidazole) is sourced from PubChem (CID 58401377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).