4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide

C42H37F4IrN5P-3 — CID 159063855

IUPAC4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1cc(-c2cc(C(F)(F)F)n[n-]2)[n-]n1.[CH2-]c1ccccc1[PH+](c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C19H16P.C15H15FN.C8H5F3N4.Ir/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;1-4-2-5(13-12-4)6-3-7(15-14-6)8(9,10)11;/h2-15H,1H2;4,6-10H,1-3H3;2-3H,1H3;/q2*-1;-2;/p+1
InChIKeyJRBHHQBWUUEFPL-UHFFFAOYSA-O
MW910.98 g/mol
LogP8.73
Rot. Bonds5

About 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide

4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide (PubChem CID 159063855) has the molecular formula C42H37F4IrN5P-3 and a molecular weight of 910.98 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide.

Molecular Properties

Compound Name4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide
PubChem CID159063855
Molecular FormulaC42H37F4IrN5P-3
Molecular Weight910.98 g/mol
Exact Mass911.24
IUPAC Name4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1cc(-c2cc(C(F)(F)F)n[n-]2)[n-]n1.[CH2-]c1ccccc1[PH+](c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C19H16P.C15H15FN.C8H5F3N4.Ir/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;1-4-2-5(13-12-4)6-3-7(15-14-6)8(9,10)11;/h2-15H,1H2;4,6-10H,1-3H3;2-3H,1H3;/q2*-1;-2;/p+1
InChIKeyJRBHHQBWUUEFPL-UHFFFAOYSA-O
XLogP8.73
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.98
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorobenzene-6-id-1-yl)-6-methylpyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 168793708
diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567852
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate
CID 129316191
2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine
CID 160699435
3-methyl-5-phenylpyrazol-1-ide;5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;platinum;bis(pyrazol-1-ide)
CID 159983991
bis(2-(3-tert-butylpyrazol-1-id-5-yl)pyridine);bis(dimethyl(phenyl)phosphanium);methanone;tris(2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine);tetrakis(methyl(diphenyl)phosphanium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(osmium(2+));osmium(4+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(triphenylphosphanium)
CID 157425255
3-(2,4-difluorobenzene-6-id-1-yl)-6-methylpyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 168793697
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729593
4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
CID 59439796
bis(4-tert-butyl-2-[5-(trifluoromethyl)-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl]pyridine);bis(methyl(diphenyl)phosphanium);osmium(2+)
CID 138114785
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-(2H-naphthalen-2-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine
CID 162709288
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162709347

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide?
The IUPAC name of 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide (CID 159063855) is 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide.
What is the SMILES notation for 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide?
The canonical SMILES for 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide is CC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1cc(-c2cc(C(F)(F)F)n[n-]2)[n-]n1.[CH2-]c1ccccc1[PH+](c1ccccc1)c1ccccc1.[Ir].
What is the InChIKey of 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide?
The InChIKey is JRBHHQBWUUEFPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16P.C15H15FN.C8H5F3N4.Ir/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;1-4-2-5(13-12-4)6-3-7(15-14-6)8(9,10)11;/h2-15H,1H2;4,6-10H,1-3H3;2-3H,1H3;/q2*-1;-2;/p+1.
What are the key properties of 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide?
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide has a molecular weight of 910.98 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2-methanidylphenyl)-diphenylphosphanium;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide is sourced from PubChem (CID 159063855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).