3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol

C22H24F3IrN2O2- — CID 58219443

IUPAC3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]cc(C(F)(F)F)c3ccccc23)c(C)n1.[Ir]
InChIInChI=1S/C17H12F3N2.C5H12O2.Ir/c1-10-9-21-16(11(2)22-10)14-7-8-15(17(18,19)20)13-6-4-3-5-12(13)14;1-4(6)3-5(2)7;/h3-6,8-9H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyDHPVONJUZXYHBF-UHFFFAOYSA-N
MW597.66 g/mol
LogP4.87
Rot. Bonds3

About 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol

3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol (PubChem CID 58219443) has the molecular formula C22H24F3IrN2O2- and a molecular weight of 597.66 g/mol. Its IUPAC name is 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
PubChem CID58219443
Molecular FormulaC22H24F3IrN2O2-
Molecular Weight597.66 g/mol
Exact Mass598.14
IUPAC Name3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]cc(C(F)(F)F)c3ccccc23)c(C)n1.[Ir]
InChIInChI=1S/C17H12F3N2.C5H12O2.Ir/c1-10-9-21-16(11(2)22-10)14-7-8-15(17(18,19)20)13-6-4-3-5-12(13)14;1-4(6)3-5(2)7;/h3-6,8-9H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyDHPVONJUZXYHBF-UHFFFAOYSA-N
XLogP4.87
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 54.87
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

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
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
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
3,5-Dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol
CID 59408499

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol?
The IUPAC name of 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol (CID 58219443) is 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol.
What is the SMILES notation for 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol?
The canonical SMILES for 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1cnc(-c2[c-]cc(C(F)(F)F)c3ccccc23)c(C)n1.[Ir].
What is the InChIKey of 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol?
The InChIKey is DHPVONJUZXYHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N2.C5H12O2.Ir/c1-10-9-21-16(11(2)22-10)14-7-8-15(17(18,19)20)13-6-4-3-5-12(13)14;1-4(6)3-5(2)7;/h3-6,8-9H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol?
3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol has a molecular weight of 597.66 g/mol, XLogP of 4.87, 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-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 58219443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).