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

C26H26F7IrN2O2- — CID 59844720

IUPAC6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C16H11N2.C10H15F7O2.Ir/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-9,11-12H;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeyFKJVVMNKKSCNCJ-UHFFFAOYSA-N
MW723.71 g/mol
LogP6.59
Rot. Bonds6

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

6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine (PubChem CID 59844720) has the molecular formula C26H26F7IrN2O2- and a molecular weight of 723.71 g/mol. Its IUPAC name is 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine.

Molecular Properties

Compound Name6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine
PubChem CID59844720
Molecular FormulaC26H26F7IrN2O2-
Molecular Weight723.71 g/mol
Exact Mass724.15
IUPAC Name6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C16H11N2.C10H15F7O2.Ir/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-9,11-12H;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeyFKJVVMNKKSCNCJ-UHFFFAOYSA-N
XLogP6.59
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.71
LogP ≤ 56.59
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'}

Analyze 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine with MolForge

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Related Compounds

{1-(2-Pyridinylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42198946
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]-5,6-dimethylpyrazine;iridium;pentane-2,4-diol
CID 57543604
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
2,3-Dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543626
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
2,3-Dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol
CID 58536599
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

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine?
The IUPAC name of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine (CID 59844720) is 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine.
What is the SMILES notation for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine?
The canonical SMILES for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine is CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1.
What is the InChIKey of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine?
The InChIKey is FKJVVMNKKSCNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C10H15F7O2.Ir/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-9,11-12H;5-6,18-19H,4H2,1-3H3;/q-1;;.
What are the key properties of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine?
6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine has a molecular weight of 723.71 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-phenyl-3-phenylpyrazine is sourced from PubChem (CID 59844720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).