bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid

C69H68F3Ir2N6O7S-3 — CID 158294525

IUPACbis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])ccn3)[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])ccn3)ccc(C([2H])([2H])[2H])c12.[Ir].[Ir]
InChIInChI=1S/C21H20N2O.C21H19N2O.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-12(2)15-9-10-22-18(11-15)16-7-5-13(3)19-17-8-6-14(4)23-21(17)24-20(16)19;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,1-4H3;5-6,8-12H,1-4H3;2*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i2*1D3,3D3,4D3,12D;2*1D3;;;;;
InChIKeyOFDBNLXHLUWRLI-YQVHLRRPSA-N
MW1592.99 g/mol
LogP16.69
Rot. Bonds14

About bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid

bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (PubChem CID 158294525) has the molecular formula C69H68F3Ir2N6O7S-3 and a molecular weight of 1592.99 g/mol. Its IUPAC name is bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
PubChem CID158294525
Molecular FormulaC69H68F3Ir2N6O7S-3
Molecular Weight1592.99 g/mol
Exact Mass1593.57
IUPAC Namebis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])ccn3)[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])ccn3)ccc(C([2H])([2H])[2H])c12.[Ir].[Ir]
InChIInChI=1S/C21H20N2O.C21H19N2O.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-12(2)15-9-10-22-18(11-15)16-7-5-13(3)19-17-8-6-14(4)23-21(17)24-20(16)19;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,1-4H3;5-6,8-12H,1-4H3;2*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i2*1D3,3D3,4D3,12D;2*1D3;;;;;
InChIKeyOFDBNLXHLUWRLI-YQVHLRRPSA-N
XLogP16.69
TPSA198.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.99
LogP ≤ 516.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid with MolForge

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Related Compounds

[3-[4,5-Dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
CID 142521194
[3-[2-[6-(2-Methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
CID 142521218
[3-[2-[4-(4-Tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
CID 142521222
[3-[4,5-Dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
CID 154588821
iridium;iridium(3+);methanol;2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-methyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
CID 157068741
bis(iridium);methanol;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157070614
2-(3H-dibenzofuran-3-id-4-yl)-4-(3,4-difluorophenyl)pyridine;2-dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157092046
2-(7,7-dimethyl-2H-fluoreno[4,3-b][1]benzofuran-2-id-1-yl)pyridine;2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 157099393
5-(deuteriomethyl)-2-phenylpyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-(trideuteriomethyl)pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156993
bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156994
carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);6-pyridin-2-yldibenzofuran-3-carbonitrile;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid
CID 157174718
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenyl-5-propan-2-ylpyridine);trifluoromethanesulfonate
CID 157195204

Frequently Asked Questions

What is the IUPAC name of bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?
The IUPAC name of bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (CID 158294525) is bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid.
What is the SMILES notation for bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?
The canonical SMILES for bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])ccn3)[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])ccn3)ccc(C([2H])([2H])[2H])c12.[Ir].[Ir].
What is the InChIKey of bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?
The InChIKey is OFDBNLXHLUWRLI-YQVHLRRPSA-N. The full InChI is InChI=1S/C21H20N2O.C21H19N2O.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-12(2)15-9-10-22-18(11-15)16-7-5-13(3)19-17-8-6-14(4)23-21(17)24-20(16)19;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,1-4H3;5-6,8-12H,1-4H3;2*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i2*1D3,3D3,4D3,12D;2*1D3;;;;;.
What are the key properties of bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?
bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid has a molecular weight of 1592.99 g/mol, XLogP of 16.69, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is sourced from PubChem (CID 158294525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).