iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C31H32F3IrN2O2- — CID 59844725

IUPACiridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir]
InChIInChI=1S/C23H17N2.C8H15F3O2.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(12)4-6(13)8(9,10)11;/h2-8,10-16H,1H3;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyBDCFKAFUSAJZDO-UHFFFAOYSA-N
MW713.82 g/mol
LogP7.29
Rot. Bonds5

About iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 59844725) has the molecular formula C31H32F3IrN2O2- and a molecular weight of 713.82 g/mol. Its IUPAC name is iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Nameiridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID59844725
Molecular FormulaC31H32F3IrN2O2-
Molecular Weight713.82 g/mol
Exact Mass714.21
IUPAC Nameiridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir]
InChIInChI=1S/C23H17N2.C8H15F3O2.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(12)4-6(13)8(9,10)11;/h2-8,10-16H,1H3;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyBDCFKAFUSAJZDO-UHFFFAOYSA-N
XLogP7.29
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.82
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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
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
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

Frequently Asked Questions

What is the IUPAC name of iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 59844725) is iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(F)(F)F.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir].
What is the InChIKey of iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is BDCFKAFUSAJZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2.C8H15F3O2.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(12)4-6(13)8(9,10)11;/h2-8,10-16H,1H3;5-6,12-13H,4H2,1-3H3;/q-1;;.
What are the key properties of iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 713.82 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 59844725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).