3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine

C34H27IrN3-2 — CID 170539200

IUPAC3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine
SMILESCc1cc(C)cc(-c2ccc(-c3ccn(-c4[c-]cccc4)n3)cc2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H19N2.C11H8N.Ir/c1-17-14-18(2)16-21(15-17)19-8-10-20(11-9-19)23-12-13-25(24-23)22-6-4-3-5-7-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-16H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyRQDKKACAFDVHDS-UHFFFAOYSA-N
MW669.83 g/mol
LogP8.17
Rot. Bonds4

About 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine

3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine (PubChem CID 170539200) has the molecular formula C34H27IrN3-2 and a molecular weight of 669.83 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine
PubChem CID170539200
Molecular FormulaC34H27IrN3-2
Molecular Weight669.83 g/mol
Exact Mass670.18
IUPAC Name3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine
SMILESCc1cc(C)cc(-c2ccc(-c3ccn(-c4[c-]cccc4)n3)cc2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H19N2.C11H8N.Ir/c1-17-14-18(2)16-21(15-17)19-8-10-20(11-9-19)23-12-13-25(24-23)22-6-4-3-5-7-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-16H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyRQDKKACAFDVHDS-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-(3,5-dimethylphenyl)-1-phenylpyrazole;iridium;2-phenylpyridine
CID 170539583
3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine
CID 170539590
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
4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
CID 162487319
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine
CID 170539604
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
chlorozinc(1+);2-phenylpyridine
CID 59773311
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine?
The IUPAC name of 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine (CID 170539200) is 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine.
What is the SMILES notation for 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine?
The canonical SMILES for 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine is Cc1cc(C)cc(-c2ccc(-c3ccn(-c4[c-]cccc4)n3)cc2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine?
The InChIKey is RQDKKACAFDVHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2.C11H8N.Ir/c1-17-14-18(2)16-21(15-17)19-8-10-20(11-9-19)23-12-13-25(24-23)22-6-4-3-5-7-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-16H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of 3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine?
3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;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-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine is sourced from PubChem (CID 170539200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).