bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine

C53H54IrN5 — CID 170539461

IUPACbis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C21H23N2.C11H8N.Ir/c2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*5-9,11-16H,1-4H3;1-6,8-9H;/q3*-1;+3
InChIKeyVNKDKFLVMKLZRU-UHFFFAOYSA-N
MW953.27 g/mol
LogP13.72
Rot. Bonds9

About bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine

bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine (PubChem CID 170539461) has the molecular formula C53H54IrN5 and a molecular weight of 953.27 g/mol. Its IUPAC name is bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine.

Molecular Properties

Compound Namebis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
PubChem CID170539461
Molecular FormulaC53H54IrN5
Molecular Weight953.27 g/mol
Exact Mass953.40
IUPAC Namebis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C21H23N2.C11H8N.Ir/c2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*5-9,11-16H,1-4H3;1-6,8-9H;/q3*-1;+3
InChIKeyVNKDKFLVMKLZRU-UHFFFAOYSA-N
XLogP13.72
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.27
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 59546936
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
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
CID 158857881
CID 158857881
CID 162494045
CID 162494045
CID 140637801
CID 140637801
1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-(2,6-dimethylphenyl)-2-phenylimidazole;tris(2-[diphenyl(phenyl)methyl]pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(iridium)
CID 159200980
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
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

Frequently Asked Questions

What is the IUPAC name of bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine?
The IUPAC name of bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine (CID 170539461) is bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine.
What is the SMILES notation for bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine?
The canonical SMILES for bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine?
The InChIKey is VNKDKFLVMKLZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23N2.C11H8N.Ir/c2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*5-9,11-16H,1-4H3;1-6,8-9H;/q3*-1;+3.
What are the key properties of bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine?
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine has a molecular weight of 953.27 g/mol, XLogP of 13.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine is sourced from PubChem (CID 170539461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).