1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine

C27H21BrIrN3 — CID 171745628

IUPAC1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine
SMILESCN1C=CN(c2[c-]cc(Br)cc2)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C10H9BrN2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;/h1-9,11-13H;2-4,6-8H,1H3;/q-1;-2;+3
InChIKeyUTRIBYHLBOWMTO-UHFFFAOYSA-N
MW659.61 g/mol
LogP6.80
Rot. Bonds3

About 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine

1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine (PubChem CID 171745628) has the molecular formula C27H21BrIrN3 and a molecular weight of 659.61 g/mol. Its IUPAC name is 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine
PubChem CID171745628
Molecular FormulaC27H21BrIrN3
Molecular Weight659.61 g/mol
Exact Mass659.05
IUPAC Name1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine
SMILESCN1C=CN(c2[c-]cc(Br)cc2)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C10H9BrN2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;/h1-9,11-13H;2-4,6-8H,1H3;/q-1;-2;+3
InChIKeyUTRIBYHLBOWMTO-UHFFFAOYSA-N
XLogP6.80
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.61
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dibromobenzene-6-id-1-yl)-3-ethyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine
CID 171745728
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
CID 164795970
CID 164795970
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
iridium(3+);10-(3-methyl-2H-imidazol-2-id-1-yl)-7-phenyl-9H-[1]benzofuro[2,3-b]carbazol-9-ide;2-phenylpyridine
CID 164796292
iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine
CID 168823333
5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58261681
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 153458738

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine?
The IUPAC name of 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine (CID 171745628) is 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine.
What is the SMILES notation for 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine?
The canonical SMILES for 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine is CN1C=CN(c2[c-]cc(Br)cc2)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine?
The InChIKey is UTRIBYHLBOWMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C10H9BrN2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;/h1-9,11-13H;2-4,6-8H,1H3;/q-1;-2;+3.
What are the key properties of 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine?
1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine has a molecular weight of 659.61 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine is sourced from PubChem (CID 171745628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).