3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine

C34H27IrN3-2 — CID 170539590

IUPAC3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine
SMILESCc1cc(C)cc(-c2ccn(-c3[c-]cc(-c4ccccc4)cc3)n2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H19N2.C11H8N.Ir/c1-17-14-18(2)16-21(15-17)23-12-13-25(24-23)22-10-8-20(9-11-22)19-6-4-3-5-7-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-10,12-16H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyIFMKFXOAVRVSJU-UHFFFAOYSA-N
MW669.83 g/mol
LogP8.17
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine

3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine (PubChem CID 170539590) has the molecular formula C34H27IrN3-2 and a molecular weight of 669.83 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine
PubChem CID170539590
Molecular FormulaC34H27IrN3-2
Molecular Weight669.83 g/mol
Exact Mass670.18
IUPAC Name3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine
SMILESCc1cc(C)cc(-c2ccn(-c3[c-]cc(-c4ccccc4)cc3)n2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H19N2.C11H8N.Ir/c1-17-14-18(2)16-21(15-17)23-12-13-25(24-23)22-10-8-20(9-11-22)19-6-4-3-5-7-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-10,12-16H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyIFMKFXOAVRVSJU-UHFFFAOYSA-N
XLogP8.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 58.17
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

3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine
CID 170539200
3-(3,5-dimethylphenyl)-1-phenylpyrazole;iridium;2-phenylpyridine
CID 170539583
pentakis(iridium);2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);5-phenyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 158247432
iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide
CID 58965509
iridium;tris(2-phenylpyridine)
CID 23386734
bis(iridium);2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 160529922
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-methyl-6-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158899422
bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939535
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
CID 162487319
tetrakis(iridium);4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)-4-(trideuteriomethyl)pyridine;tris(2-phenylpyridine)
CID 158811687

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine (CID 170539590) is 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine is Cc1cc(C)cc(-c2ccn(-c3[c-]cc(-c4ccccc4)cc3)n2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine?
The InChIKey is IFMKFXOAVRVSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2.C11H8N.Ir/c1-17-14-18(2)16-21(15-17)23-12-13-25(24-23)22-10-8-20(9-11-22)19-6-4-3-5-7-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-10,12-16H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine?
3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine has a molecular weight of 669.83 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine is sourced from PubChem (CID 170539590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).