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

C21H21F2IrN2O2- — CID 58756225

IUPAC2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir]
InChIInChI=1S/C16H9F2N2.C5H12O2.Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-4(6)3-5(2)7;/h1-3,5-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyIUBCWKDWVNRMNF-UHFFFAOYSA-N
MW563.62 g/mol
LogP4.02
Rot. Bonds4

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

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol (PubChem CID 58756225) has the molecular formula C21H21F2IrN2O2- and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
PubChem CID58756225
Molecular FormulaC21H21F2IrN2O2-
Molecular Weight563.62 g/mol
Exact Mass564.12
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir]
InChIInChI=1S/C16H9F2N2.C5H12O2.Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-4(6)3-5(2)7;/h1-3,5-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyIUBCWKDWVNRMNF-UHFFFAOYSA-N
XLogP4.02
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 54.02
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-(4-fluorophenyl)pyrazine;iridium;6-methylheptane-2,4-diol
CID 59844746
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)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
CID 59512721
2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol
CID 58301357
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;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
CID 58461111
4-[3-(4-fluorophenyl)pyrazin-2-yl]aniline
CID 126529174
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
3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole;tetrakis(iridium);tetrakis(pentane-2,4-diol);2-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 158930557

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol (CID 58756225) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol?
The InChIKey is IUBCWKDWVNRMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N2.C5H12O2.Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-4(6)3-5(2)7;/h1-3,5-10H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol?
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol has a molecular weight of 563.62 g/mol, XLogP of 4.02, 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)pyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 58756225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).