3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C24H28F3IrN2O2- — CID 58219437

IUPAC3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.[Ir]
InChIInChI=1S/C16H13N2.C8H15F3O2.Ir/c1-11-10-17-16(12(2)18-11)15-9-5-7-13-6-3-4-8-14(13)15;1-7(2,3)5(12)4-6(13)8(9,10)11;/h3-8,10H,1-2H3;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyBAOSPGAXDIHNMC-UHFFFAOYSA-N
MW625.71 g/mol
LogP5.42
Rot. Bonds3

About 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 58219437) has the molecular formula C24H28F3IrN2O2- and a molecular weight of 625.71 g/mol. Its IUPAC name is 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID58219437
Molecular FormulaC24H28F3IrN2O2-
Molecular Weight625.71 g/mol
Exact Mass626.17
IUPAC Name3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.[Ir]
InChIInChI=1S/C16H13N2.C8H15F3O2.Ir/c1-11-10-17-16(12(2)18-11)15-9-5-7-13-6-3-4-8-14(13)15;1-7(2,3)5(12)4-6(13)8(9,10)11;/h3-8,10H,1-2H3;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyBAOSPGAXDIHNMC-UHFFFAOYSA-N
XLogP5.42
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.42
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-[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
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
Iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58841511
Iridium;pentane-2,4-diol;1-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58841514
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 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 58219437) is 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(F)(F)F.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.[Ir].
What is the InChIKey of 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is BAOSPGAXDIHNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2.C8H15F3O2.Ir/c1-11-10-17-16(12(2)18-11)15-9-5-7-13-6-3-4-8-14(13)15;1-7(2,3)5(12)4-6(13)8(9,10)11;/h3-8,10H,1-2H3;5-6,12-13H,4H2,1-3H3;/q-1;;.
What are the key properties of 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 625.71 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 58219437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).