2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C24H24F5IrN2O2- — CID 59844747

IUPAC2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir]
InChIInChI=1S/C16H9F2N2.C8H15F3O2.Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-7(2,3)5(12)4-6(13)8(9,10)11;/h1-3,5-10H;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyVCCRQXJISNSWTI-UHFFFAOYSA-N
MW659.68 g/mol
LogP5.59
Rot. Bonds4

About 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 59844747) has the molecular formula C24H24F5IrN2O2- and a molecular weight of 659.68 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID59844747
Molecular FormulaC24H24F5IrN2O2-
Molecular Weight659.68 g/mol
Exact Mass660.14
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir]
InChIInChI=1S/C16H9F2N2.C8H15F3O2.Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-7(2,3)5(12)4-6(13)8(9,10)11;/h1-3,5-10H;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyVCCRQXJISNSWTI-UHFFFAOYSA-N
XLogP5.59
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
CID 58756225
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;6-methylheptane-2,4-diol
CID 59844746
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
CID 59512721
5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
CID 59844775
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol
CID 20870829
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol
CID 158204507
4-[3-(4-fluorophenyl)pyrazin-2-yl]aniline
CID 126529174
2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 161204162
iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
2-fluoro-1-(4-fluorophenyl)-2-methylpropan-1-ol
CID 130561742

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 59844747) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(F)(F)F.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is VCCRQXJISNSWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N2.C8H15F3O2.Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-7(2,3)5(12)4-6(13)8(9,10)11;/h1-3,5-10H;5-6,12-13H,4H2,1-3H3;/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 659.68 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 59844747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).