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

C34H33F8IrN2O2- — CID 59844752

IUPAC5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;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.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.[Ir]
InChIInChI=1S/C24H18FN2.C10H15F7O2.Ir/c1-16-6-10-18(11-7-16)23-24(19-12-8-17(2)9-13-19)27-22(15-26-23)20-4-3-5-21(25)14-20;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3-10,12-15H,1-2H3;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeySHQCIDVRLGOSMY-UHFFFAOYSA-N
MW845.85 g/mol
LogP9.01
Rot. Bonds7

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

5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium (PubChem CID 59844752) has the molecular formula C34H33F8IrN2O2- and a molecular weight of 845.85 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium
PubChem CID59844752
Molecular FormulaC34H33F8IrN2O2-
Molecular Weight845.85 g/mol
Exact Mass846.20
IUPAC Name5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;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.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.[Ir]
InChIInChI=1S/C24H18FN2.C10H15F7O2.Ir/c1-16-6-10-18(11-7-16)23-24(19-12-8-17(2)9-13-19)27-22(15-26-23)20-4-3-5-21(25)14-20;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3-10,12-15H,1-2H3;5-6,18-19H,4H2,1-3H3;/q-1;;
InChIKeySHQCIDVRLGOSMY-UHFFFAOYSA-N
XLogP9.01
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.85
LogP ≤ 59.01
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
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 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?
The IUPAC name of 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium (CID 59844752) is 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium.
What is the SMILES notation for 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?
The canonical SMILES for 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;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.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.[Ir].
What is the InChIKey of 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?
The InChIKey is SHQCIDVRLGOSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN2.C10H15F7O2.Ir/c1-16-6-10-18(11-7-16)23-24(19-12-8-17(2)9-13-19)27-22(15-26-23)20-4-3-5-21(25)14-20;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3-10,12-15H,1-2H3;5-6,18-19H,4H2,1-3H3;/q-1;;.
What are the key properties of 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?
5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium has a molecular weight of 845.85 g/mol, XLogP of 9.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium is sourced from PubChem (CID 59844752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).