5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine

C19H27IrN2O2- — CID 59844775

IUPAC5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
SMILESCC(O)CC(O)C(C)(C)C.Cc1nccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C11H9N2.C8H18O2.Ir/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-6(9)5-7(10)8(2,3)4;/h2-5,7-8H,1H3;6-7,9-10H,5H2,1-4H3;/q-1;;
InChIKeyMYAHKPVWYRSPCC-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.41
Rot. Bonds3

About 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine

5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine (PubChem CID 59844775) has the molecular formula C19H27IrN2O2- and a molecular weight of 507.65 g/mol. Its IUPAC name is 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine.

Molecular Properties

Compound Name5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
PubChem CID59844775
Molecular FormulaC19H27IrN2O2-
Molecular Weight507.65 g/mol
Exact Mass508.17
IUPAC Name5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
SMILESCC(O)CC(O)C(C)(C)C.Cc1nccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C11H9N2.C8H18O2.Ir/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-6(9)5-7(10)8(2,3)4;/h2-5,7-8H,1H3;6-7,9-10H,5H2,1-4H3;/q-1;;
InChIKeyMYAHKPVWYRSPCC-UHFFFAOYSA-N
XLogP3.41
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.41
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

2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 158838229
iridium;2-methyl-3-(2H-naphthalen-2-id-1-yl)pyrazine;pentane-2,4-diol
CID 58219448
3,5-diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
pentakis(iridium);pentane-2,4-diol;bis(9-(2-phenylpyrimidin-4-yl)carbazole);tris(9-(4-phenyl-1,3,5-triazin-2-yl)carbazole);bis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 158216557
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
3,5-dimethyl-2-phenylpyrazine;iridium
CID 58894530
2,8-dimethylnonane-4,6-diol;5-(2,6-dimethylphenyl)-3-phenyl-2-phenylpyrazine;bis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-5-phenylpyrazine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
CID 162159541
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844747

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine?
The IUPAC name of 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine (CID 59844775) is 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine.
What is the SMILES notation for 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine?
The canonical SMILES for 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine is CC(O)CC(O)C(C)(C)C.Cc1nccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine?
The InChIKey is MYAHKPVWYRSPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N2.C8H18O2.Ir/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-6(9)5-7(10)8(2,3)4;/h2-5,7-8H,1H3;6-7,9-10H,5H2,1-4H3;/q-1;;.
What are the key properties of 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine?
5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine has a molecular weight of 507.65 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine is sourced from PubChem (CID 59844775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).