6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine

C33H32F7IrN2O2- — CID 59844734

IUPAC6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir]
InChIInChI=1S/C23H17N2.C10H15F7O2.Ir/c1-17-12-14-18(15-13-17)21-16-24-22(19-8-4-2-5-9-19)23(25-21)20-10-6-3-7-11-20;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2-8,10-16H,1H3;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeyBHZXXDGIXJQFRL-UHFFFAOYSA-N
MW813.83 g/mol
LogP8.56
Rot. Bonds7

About 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine

6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine (PubChem CID 59844734) has the molecular formula C33H32F7IrN2O2- and a molecular weight of 813.83 g/mol. Its IUPAC name is 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine.

Molecular Properties

Compound Name6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine
PubChem CID59844734
Molecular FormulaC33H32F7IrN2O2-
Molecular Weight813.83 g/mol
Exact Mass814.20
IUPAC Name6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir]
InChIInChI=1S/C23H17N2.C10H15F7O2.Ir/c1-17-12-14-18(15-13-17)21-16-24-22(19-8-4-2-5-9-19)23(25-21)20-10-6-3-7-11-20;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2-8,10-16H,1H3;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeyBHZXXDGIXJQFRL-UHFFFAOYSA-N
XLogP8.56
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.83
LogP ≤ 58.56
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
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
Iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 59806455
5-(3-Fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844704
Iridium;2-phenyl-3-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844706

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine?
The IUPAC name of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine (CID 59844734) is 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine.
What is the SMILES notation for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine?
The canonical SMILES for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine is CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir].
What is the InChIKey of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine?
The InChIKey is BHZXXDGIXJQFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2.C10H15F7O2.Ir/c1-17-12-14-18(15-13-17)21-16-24-22(19-8-4-2-5-9-19)23(25-21)20-10-6-3-7-11-20;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2-8,10-16H,1H3;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;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine?
6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine has a molecular weight of 813.83 g/mol, XLogP of 8.56, 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;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine is sourced from PubChem (CID 59844734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).