2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C25H26F5IrN2O2- — CID 59844717

IUPAC2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;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-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[Ir]
InChIInChI=1S/C17H11F2N2.C8H15F3O2.Ir/c1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;1-7(2,3)5(12)4-6(13)8(9,10)11;/h2,4-10H,1H3;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyNZUIUEUTSDLPPV-UHFFFAOYSA-N
MW673.70 g/mol
LogP5.90
Rot. Bonds4

About 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 59844717) has the molecular formula C25H26F5IrN2O2- and a molecular weight of 673.70 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID59844717
Molecular FormulaC25H26F5IrN2O2-
Molecular Weight673.70 g/mol
Exact Mass674.15
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;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-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[Ir]
InChIInChI=1S/C17H11F2N2.C8H15F3O2.Ir/c1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;1-7(2,3)5(12)4-6(13)8(9,10)11;/h2,4-10H,1H3;5-6,12-13H,4H2,1-3H3;/q-1;;
InChIKeyNZUIUEUTSDLPPV-UHFFFAOYSA-N
XLogP5.90
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.70
LogP ≤ 55.90
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-(2-Pyridinylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42198946
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CID 22473577
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]-5,6-dimethylpyrazine;iridium;pentane-2,4-diol
CID 57543604
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
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
1-(3-Ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
CID 58648891

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 59844717) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;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-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is NZUIUEUTSDLPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N2.C8H15F3O2.Ir/c1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;1-7(2,3)5(12)4-6(13)8(9,10)11;/h2,4-10H,1H3;5-6,12-13H,4H2,1-3H3;/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 673.70 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 59844717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).