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

C22H26FIrN2O2- — CID 58301357

IUPAC2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol
SMILESCC(C)c1nc2ccccc2nc1-c1[c-]cc(F)cc1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/C17H14FN2.C5H12O2.Ir/c1-11(2)16-17(12-7-9-13(18)10-8-12)20-15-6-4-3-5-14(15)19-16;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyDANQDUPRWYOQIZ-UHFFFAOYSA-N
MW561.68 g/mol
LogP4.50
Rot. Bonds4

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

2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol (PubChem CID 58301357) has the molecular formula C22H26FIrN2O2- and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol
PubChem CID58301357
Molecular FormulaC22H26FIrN2O2-
Molecular Weight561.68 g/mol
Exact Mass562.16
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol
SMILESCC(C)c1nc2ccccc2nc1-c1[c-]cc(F)cc1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/C17H14FN2.C5H12O2.Ir/c1-11(2)16-17(12-7-9-13(18)10-8-12)20-15-6-4-3-5-14(15)19-16;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyDANQDUPRWYOQIZ-UHFFFAOYSA-N
XLogP4.50
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.50
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)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
CID 58756225
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-(4-fluorophenyl)pyrazine;iridium;6-methylheptane-2,4-diol
CID 59844746
iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
CID 58461111
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
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;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol
CID 58461077
2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium
CID 158045917

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol (CID 58301357) is 2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol is CC(C)c1nc2ccccc2nc1-c1[c-]cc(F)cc1.CC(O)CC(C)O.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol?
The InChIKey is DANQDUPRWYOQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN2.C5H12O2.Ir/c1-11(2)16-17(12-7-9-13(18)10-8-12)20-15-6-4-3-5-14(15)19-16;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol?
2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol has a molecular weight of 561.68 g/mol, XLogP of 4.50, 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-propan-2-ylquinoxaline;iridium;pentane-2,4-diol is sourced from PubChem (CID 58301357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).