2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol

C26H23F4IrN2O2- — CID 58831183

IUPAC2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C21H11F4N2.C5H12O2.Ir/c22-16-11-7-14(8-12-16)20-19(26-17-3-1-2-4-18(17)27-20)13-5-9-15(10-6-13)21(23,24)25;1-4(6)3-5(2)7;/h1-5,7-12H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyJGOHSSMGYFFVEA-UHFFFAOYSA-N
MW663.69 g/mol
LogP6.06
Rot. Bonds4

About 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol

2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol (PubChem CID 58831183) has the molecular formula C26H23F4IrN2O2- and a molecular weight of 663.69 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol
PubChem CID58831183
Molecular FormulaC26H23F4IrN2O2-
Molecular Weight663.69 g/mol
Exact Mass664.13
IUPAC Name2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C21H11F4N2.C5H12O2.Ir/c22-16-11-7-14(8-12-16)20-19(26-17-3-1-2-4-18(17)27-20)13-5-9-15(10-6-13)21(23,24)25;1-4(6)3-5(2)7;/h1-5,7-12H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyJGOHSSMGYFFVEA-UHFFFAOYSA-N
XLogP6.06
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 56.06
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-{1-(3,4-Difluorobenzyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
CID 16190568
2-[4-[6-fluoro-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]quinoxalin-2-yl]-N-methylanilino]ethanol
CID 177657049
{4-(3-Fluorobenzyl)-1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}methanol
CID 28736325
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-Dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543626
Iridium;pentane-2,4-diol;2-[3,4,5-tris(trifluoromethyl)benzene-6-id-1-yl]-3-[3,4,5-tris(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567885
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567887
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline;iridium;pentane-2,4-diol
CID 57567895
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
CID 58121726
2-(4-Methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;platinum
CID 58121730
1,3-Dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline
CID 58330979
2-Methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;platinum
CID 58330982

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol?
The IUPAC name of 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol (CID 58831183) is 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol?
The canonical SMILES for 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol is CC(O)CC(C)O.Fc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol?
The InChIKey is JGOHSSMGYFFVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N2.C5H12O2.Ir/c22-16-11-7-14(8-12-16)20-19(26-17-3-1-2-4-18(17)27-20)13-5-9-15(10-6-13)21(23,24)25;1-4(6)3-5(2)7;/h1-5,7-12H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol?
2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol has a molecular weight of 663.69 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol is sourced from PubChem (CID 58831183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).