1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide

C33H33IrN6 — CID 58556384

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N(c2[c-]cccc2)c2cncnc21.[Ir+3]
InChIInChI=1S/C21H23N2.C12H10N4.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-15-9-16(10-5-3-2-4-6-10)11-7-13-8-14-12(11)15;/h5-9,11-16H,1-4H3;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyGPXVAUUYCAUPHD-UHFFFAOYSA-N
MW705.89 g/mol
LogP7.57
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide

1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide (PubChem CID 58556384) has the molecular formula C33H33IrN6 and a molecular weight of 705.89 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
PubChem CID58556384
Molecular FormulaC33H33IrN6
Molecular Weight705.89 g/mol
Exact Mass706.24
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N(c2[c-]cccc2)c2cncnc21.[Ir+3]
InChIInChI=1S/C21H23N2.C12H10N4.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-15-9-16(10-5-3-2-4-6-10)11-7-13-8-14-12(11)15;/h5-9,11-16H,1-4H3;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyGPXVAUUYCAUPHD-UHFFFAOYSA-N
XLogP7.57
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 57.57
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

CID 162494045
CID 162494045
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
5-[2,6-di(propan-2-yl)phenyl]-1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(iridium);1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;7-methyl-9-phenyl-8H-purin-8-ide;9-methyl-7-phenyl-8H-purin-8-ide;tris(1-phenyl-3-phenyl-2H-benzimidazol-2-ide);1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 159971487
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide
CID 140810179
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 59546936
2,6-dimethyl-4-[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]pyridine;9-[4-[2-(4-fluorobenzene-6-id-1-yl)imidazol-1-yl]-3,5-di(propan-2-yl)phenyl]carbazole;tetrakis(iridium);bis(iridium(3+));1-[4-isocyano-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;5-[4-[2-(4-methylbenzene-6-id-1-yl)imidazol-1-yl]-3,5-di(propan-2-yl)phenyl]pyrimidine;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);9-[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]carbazole
CID 159473469
CID 58471916
CID 58471916
tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);tris(iridium);9-phenylpyrido[2,3-b]indole;9-(3-propan-2-ylbenzene-6-id-1-yl)pyrido[2,3-b]indole;6-propan-2-yl-9-(3-propan-2-ylbenzene-6-id-1-yl)pyrido[2,3-b]indole
CID 160572398
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)
CID 159178169
CID 158857881
CID 158857881

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide (CID 58556384) is 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N(c2[c-]cccc2)c2cncnc21.[Ir+3].
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide?
The InChIKey is GPXVAUUYCAUPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2.C12H10N4.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-15-9-16(10-5-3-2-4-6-10)11-7-13-8-14-12(11)15;/h5-9,11-16H,1-4H3;2-5,7-9H,1H3;/q-1;-2;+3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide?
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide has a molecular weight of 705.89 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide is sourced from PubChem (CID 58556384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).