2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol

C25H23F2IrN2O2- — CID 58905620

IUPAC2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir]
InChIInChI=1S/C20H11F2N2.C5H12O2.Ir/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;1-4(6)3-5(2)7;/h1-7,9-12H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyAMZRAAZXEXZXFZ-UHFFFAOYSA-N
MW613.68 g/mol
LogP5.18
Rot. Bonds4

About 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol (PubChem CID 58905620) has the molecular formula C25H23F2IrN2O2- and a molecular weight of 613.68 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
PubChem CID58905620
Molecular FormulaC25H23F2IrN2O2-
Molecular Weight613.68 g/mol
Exact Mass614.14
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir]
InChIInChI=1S/C20H11F2N2.C5H12O2.Ir/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;1-4(6)3-5(2)7;/h1-7,9-12H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyAMZRAAZXEXZXFZ-UHFFFAOYSA-N
XLogP5.18
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 55.18
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-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol
CID 58301357
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2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
CID 59512721
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CID 59844746
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol
CID 158204507
iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 59422936
iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
CID 58461111
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844747
2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium
CID 158045917
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)
CID 161478790
bis(2,3-bis(4-fluorophenyl)-5H-quinoxalin-5-ide);ruthenium(3+)
CID 150299115
iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol (CID 58905620) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol is CC(O)CC(C)O.Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol?
The InChIKey is AMZRAAZXEXZXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2N2.C5H12O2.Ir/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;1-4(6)3-5(2)7;/h1-7,9-12H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol?
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol has a molecular weight of 613.68 g/mol, XLogP of 5.18, 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)quinoxaline;iridium;pentane-2,4-diol is sourced from PubChem (CID 58905620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).