6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine

C34H34F7IrN2O2- — CID 59844754

IUPAC6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir]
InChIInChI=1S/C24H19N2.C10H15F7O2.Ir/c1-17-8-12-20(13-9-17)23-24(21-14-10-18(2)11-15-21)26-22(16-25-23)19-6-4-3-5-7-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3-12,14-16H,1-2H3;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeyLNWZZMGVLGBGCL-UHFFFAOYSA-N
MW827.86 g/mol
LogP8.87
Rot. Bonds7

About 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine

6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine (PubChem CID 59844754) has the molecular formula C34H34F7IrN2O2- and a molecular weight of 827.86 g/mol. Its IUPAC name is 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine.

Molecular Properties

Compound Name6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine
PubChem CID59844754
Molecular FormulaC34H34F7IrN2O2-
Molecular Weight827.86 g/mol
Exact Mass828.21
IUPAC Name6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir]
InChIInChI=1S/C24H19N2.C10H15F7O2.Ir/c1-17-8-12-20(13-9-17)23-24(21-14-10-18(2)11-15-21)26-22(16-25-23)19-6-4-3-5-7-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3-12,14-16H,1-2H3;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeyLNWZZMGVLGBGCL-UHFFFAOYSA-N
XLogP8.87
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.86
LogP ≤ 58.87
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-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine with MolForge

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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
2,3-Dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543626
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567887
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
3,5-Diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834

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-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine?
The IUPAC name of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine (CID 59844754) is 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine.
What is the SMILES notation for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine?
The canonical SMILES for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine is CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir].
What is the InChIKey of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine?
The InChIKey is LNWZZMGVLGBGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2.C10H15F7O2.Ir/c1-17-8-12-20(13-9-17)23-24(21-14-10-18(2)11-15-21)26-22(16-25-23)19-6-4-3-5-7-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3-12,14-16H,1-2H3;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-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine?
6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine has a molecular weight of 827.86 g/mol, XLogP of 8.87, 7 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-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine is sourced from PubChem (CID 59844754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).