tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)

C78H75IrN6 — CID 86292659

IUPACtris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
SMILESCc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/3C26H25N2.Ir/c3*1-18(2)22-14-9-15-23(24-19(3)10-8-11-20(24)4)25(22)28-17-16-27-26(28)21-12-6-5-7-13-21;/h3*5-12,14-18H,1-4H3;/q3*-1;+3
InChIKeyHSRLOYJPKZFOIJ-UHFFFAOYSA-N
MW1288.72 g/mol
LogP20.24
Rot. Bonds12

About tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)

tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+) (PubChem CID 86292659) has the molecular formula C78H75IrN6 and a molecular weight of 1288.72 g/mol. Its IUPAC name is tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+).

Molecular Properties

Compound Nametris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
PubChem CID86292659
Molecular FormulaC78H75IrN6
Molecular Weight1288.72 g/mol
Exact Mass1288.57
IUPAC Nametris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
SMILESCc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/3C26H25N2.Ir/c3*1-18(2)22-14-9-15-23(24-19(3)10-8-11-20(24)4)25(22)28-17-16-27-26(28)21-12-6-5-7-13-21;/h3*5-12,14-18H,1-4H3;/q3*-1;+3
InChIKeyHSRLOYJPKZFOIJ-UHFFFAOYSA-N
XLogP20.24
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.72
LogP ≤ 520.24
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

bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)
CID 86292853
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 162493991
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 59546936
5-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;bis(iridium(3+))
CID 153434776
CID 146934129
CID 146934129
1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 156623127
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium;2-phenylquinoline
CID 140663295
CID 158857881
CID 158857881

Frequently Asked Questions

What is the IUPAC name of tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)?
The IUPAC name of tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+) (CID 86292659) is tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+).
What is the SMILES notation for tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)?
The canonical SMILES for tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+) is Cc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1-c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)?
The InChIKey is HSRLOYJPKZFOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H25N2.Ir/c3*1-18(2)22-14-9-15-23(24-19(3)10-8-11-20(24)4)25(22)28-17-16-27-26(28)21-12-6-5-7-13-21;/h3*5-12,14-18H,1-4H3;/q3*-1;+3.
What are the key properties of tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)?
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+) has a molecular weight of 1288.72 g/mol, XLogP of 20.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+) is sourced from PubChem (CID 86292659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).