iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol

C26H25F3IrN3O- — CID 148703950

IUPACiridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol
SMILESCC(C(O)Cn1cccn1)C(F)(F)F.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir]
InChIInChI=1S/C18H14N.C8H11F3N2O.Ir/c1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;1-6(8(9,10)11)7(14)5-13-4-2-3-12-13;/h2-8,10-13H,1H3;2-4,6-7,14H,5H2,1H3;/q-1;;
InChIKeyCKGHBLIRFUYERW-UHFFFAOYSA-N
MW644.72 g/mol
LogP5.96
Rot. Bonds5

About iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol

iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol (PubChem CID 148703950) has the molecular formula C26H25F3IrN3O- and a molecular weight of 644.72 g/mol. Its IUPAC name is iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol.

Molecular Properties

Compound Nameiridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol
PubChem CID148703950
Molecular FormulaC26H25F3IrN3O-
Molecular Weight644.72 g/mol
Exact Mass645.16
IUPAC Nameiridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol
SMILESCC(C(O)Cn1cccn1)C(F)(F)F.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir]
InChIInChI=1S/C18H14N.C8H11F3N2O.Ir/c1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;1-6(8(9,10)11)7(14)5-13-4-2-3-12-13;/h2-8,10-13H,1H3;2-4,6-7,14H,5H2,1H3;/q-1;;
InChIKeyCKGHBLIRFUYERW-UHFFFAOYSA-N
XLogP5.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-methyl-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine
CID 59294837
tetrakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 159132811
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
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
iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602165
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158255265
2-[3-(4-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
CID 140591636
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-5-methylpyridine;iridium
CID 58239769
2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-5-methylpyridine;tetrakis(iridium);2-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-5-methylpyridine;methane;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 158946315
2-[3-[4-(2,2-dimethylpropyl)phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;bis(2-[3-[4-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(2-phenylpyridine)
CID 160708455
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol?
The IUPAC name of iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol (CID 148703950) is iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol.
What is the SMILES notation for iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol?
The canonical SMILES for iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol is CC(C(O)Cn1cccn1)C(F)(F)F.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].
What is the InChIKey of iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol?
The InChIKey is CKGHBLIRFUYERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C8H11F3N2O.Ir/c1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;1-6(8(9,10)11)7(14)5-13-4-2-3-12-13;/h2-8,10-13H,1H3;2-4,6-7,14H,5H2,1H3;/q-1;;.
What are the key properties of iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol?
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol has a molecular weight of 644.72 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4,4,4-trifluoro-3-methyl-1-pyrazol-1-ylbutan-2-ol is sourced from PubChem (CID 148703950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).