iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C32H34F3IrN2O2- — CID 59844721

IUPACiridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir]
InChIInChI=1S/C24H19N2.C8H15F3O2.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(12)4-6(13)8(9,10)11;/h3-12,14-16H,1-2H3;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyCZBUCVPGSKPTGV-UHFFFAOYSA-N
MW727.85 g/mol
LogP7.60
Rot. Bonds5

About iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 59844721) has the molecular formula C32H34F3IrN2O2- and a molecular weight of 727.85 g/mol. Its IUPAC name is iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Nameiridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID59844721
Molecular FormulaC32H34F3IrN2O2-
Molecular Weight727.85 g/mol
Exact Mass728.22
IUPAC Nameiridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir]
InChIInChI=1S/C24H19N2.C8H15F3O2.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(12)4-6(13)8(9,10)11;/h3-12,14-16H,1-2H3;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyCZBUCVPGSKPTGV-UHFFFAOYSA-N
XLogP7.60
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[Pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 56669299
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

Frequently Asked Questions

What is the IUPAC name of iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 59844721) is iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(F)(F)F.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir].
What is the InChIKey of iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is CZBUCVPGSKPTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2.C8H15F3O2.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(12)4-6(13)8(9,10)11;/h3-12,14-16H,1-2H3;5-6,12-13H,4H2,1-3H3;/q-1;;.
What are the key properties of iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 727.85 g/mol, XLogP of 7.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 59844721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).