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

C28H25F6IrN2O3- — CID 59422936

IUPACiridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
SMILESCCC(O)CC(O)OC.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C22H11F6N2.C6H14O3.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-5(7)4-6(8)9-2;/h1-7,9-12H;5-8H,3-4H2,1-2H3;/q-1;;
InChIKeyOJGLMDLXQUFMRM-UHFFFAOYSA-N
MW743.72 g/mol
LogP6.91
Rot. Bonds6

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

iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 59422936) has the molecular formula C28H25F6IrN2O3- and a molecular weight of 743.72 g/mol. Its IUPAC name is iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

Compound Nameiridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
PubChem CID59422936
Molecular FormulaC28H25F6IrN2O3-
Molecular Weight743.72 g/mol
Exact Mass744.14
IUPAC Nameiridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
SMILESCCC(O)CC(O)OC.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C22H11F6N2.C6H14O3.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-5(7)4-6(8)9-2;/h1-7,9-12H;5-8H,3-4H2,1-2H3;/q-1;;
InChIKeyOJGLMDLXQUFMRM-UHFFFAOYSA-N
XLogP6.91
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.72
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 59422937
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
3-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 91442502
1,3-dimethoxypropane-1,3-diol;5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium
CID 58991490
5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)
CID 158484730
2-[4-(2-methylbutan-2-yl)phenyl]-3-phenylquinoxaline
CID 142492990
tris(iridium);4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;tris(pyridine-2-carboxylic acid)
CID 161348771
5,10-dibromo-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxaline
CID 176528078
iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol
CID 20870829
2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;tetrakis(pyridine-2-carboxylic acid)
CID 158320416

Frequently Asked Questions

What is the IUPAC name of iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The IUPAC name of iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (CID 59422936) is iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.
What is the SMILES notation for iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The canonical SMILES for iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is CCC(O)CC(O)OC.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].
What is the InChIKey of iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The InChIKey is OJGLMDLXQUFMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N2.C6H14O3.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-5(7)4-6(8)9-2;/h1-7,9-12H;5-8H,3-4H2,1-2H3;/q-1;;.
What are the key properties of iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 743.72 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 59422936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).