3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium

C32H30F7IrN2O2- — CID 59844740

IUPAC3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N2.C10H15F7O2.Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-12,14-16H;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeyCLPBLLSEGKUZLB-UHFFFAOYSA-N
MW799.81 g/mol
LogP8.25
Rot. Bonds7

About 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium

3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium (PubChem CID 59844740) has the molecular formula C32H30F7IrN2O2- and a molecular weight of 799.81 g/mol. Its IUPAC name is 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium.

Molecular Properties

Compound Name3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium
PubChem CID59844740
Molecular FormulaC32H30F7IrN2O2-
Molecular Weight799.81 g/mol
Exact Mass800.18
IUPAC Name3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N2.C10H15F7O2.Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-12,14-16H;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeyCLPBLLSEGKUZLB-UHFFFAOYSA-N
XLogP8.25
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.81
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543601
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine;iridium;pentane-2,4-diol
CID 57543622
3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 58219437
3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
CID 58219443
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536597
Iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536601
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
CID 58756229
Iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol
CID 58756230
3,5-Diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-(4-carbazol-9-ylphenyl)-6,6-dimethylheptane-3,5-diol;platinum
CID 59449557
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;platinum;3-[3-(trifluoromethyl)phenyl]pentane-2,4-diol
CID 59546863
Iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 59806455

Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?
The IUPAC name of 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium (CID 59844740) is 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium.
What is the SMILES notation for 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?
The canonical SMILES for 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium is CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?
The InChIKey is CLPBLLSEGKUZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2.C10H15F7O2.Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-12,14-16H;5-6,18-19H,4H2,1-3H3;/q-1;;.
What are the key properties of 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?
3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium has a molecular weight of 799.81 g/mol, XLogP of 8.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium is sourced from PubChem (CID 59844740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).