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

C88H88F3Ir2N7O7S-4 — CID 158522009

IUPAC8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CCCC4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CCCC4)c(C([2H])([2H])[2H])cn3)cccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir].[Ir]
InChIInChI=1S/C23H22N2O.C23H21N2O.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-14-13-24-21(12-20(14)16-6-3-4-7-16)19-9-5-8-17-18-11-10-15(2)25-23(18)26-22(17)19;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h5,8-13,16H,3-4,6-7H2,1-2H3;5,8,10-13,16H,3-4,6-7H2,1-2H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i2*1D3,2D3,16D;2*1D3,2D3;2D3;;;;;
InChIKeyFOCBUKSYDGMHBU-ZSWPAJKESA-N
MW1858.39 g/mol
LogP21.54
Rot. Bonds16

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

8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid (PubChem CID 158522009) has the molecular formula C88H88F3Ir2N7O7S-4 and a molecular weight of 1858.39 g/mol. Its IUPAC name is 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
PubChem CID158522009
Molecular FormulaC88H88F3Ir2N7O7S-4
Molecular Weight1858.39 g/mol
Exact Mass1858.75
IUPAC Name8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CCCC4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CCCC4)c(C([2H])([2H])[2H])cn3)cccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir].[Ir]
InChIInChI=1S/C23H22N2O.C23H21N2O.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-14-13-24-21(12-20(14)16-6-3-4-7-16)19-9-5-8-17-18-11-10-15(2)25-23(18)26-22(17)19;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h5,8-13,16H,3-4,6-7H2,1-2H3;5,8,10-13,16H,3-4,6-7H2,1-2H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i2*1D3,2D3,16D;2*1D3,2D3;2D3;;;;;
InChIKeyFOCBUKSYDGMHBU-ZSWPAJKESA-N
XLogP21.54
TPSA211.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.39
LogP ≤ 521.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

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Related Compounds

[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
iridium;iridium(3+);methanol;tris(2-phenylpyridine);2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-propan-2-yldibenzofuran-4-yl)pyridine;trifluoromethanesulfonate
CID 157257079
bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate
CID 157314302
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-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 157329600

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
The IUPAC name of 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid (CID 158522009) is 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
The canonical SMILES for 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid is CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CCCC4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CCCC4)c(C([2H])([2H])[2H])cn3)cccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir].[Ir].
What is the InChIKey of 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
The InChIKey is FOCBUKSYDGMHBU-ZSWPAJKESA-N. The full InChI is InChI=1S/C23H22N2O.C23H21N2O.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-14-13-24-21(12-20(14)16-6-3-4-7-16)19-9-5-8-17-18-11-10-15(2)25-23(18)26-22(17)19;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h5,8-13,16H,3-4,6-7H2,1-2H3;5,8,10-13,16H,3-4,6-7H2,1-2H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i2*1D3,2D3,16D;2*1D3,2D3;2D3;;;;;.
What are the key properties of 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid has a molecular weight of 1858.39 g/mol, XLogP of 21.54, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 158522009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).