8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine

C91H64FIr3N9O3-4 — CID 157125664

IUPAC8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
SMILESC[n+]1ccc2c(c1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)[c-]ccc12.C[n+]1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H15FN2O.C17H11N2O.C17H12N2O.C12H10N.2C11H8N.3Ir/c1-26-12-10-18-19-3-2-4-20(23(19)27-22(18)14-26)21-13-16(9-11-25-21)15-5-7-17(24)8-6-15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-19-10-8-12-13-5-4-6-14(15-7-2-3-9-18-15)17(13)20-16(12)11-19;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2-3,5-14H,1H3;2-5,7-10H,1H3;2-5,7-11H,1H3;2-5,7-9H,1H3;2*1-6,8-9H;;;/q;-1;;3*-1;;;/i;;;1D3;;;;;
InChIKeyASHMRLGNYUTOTB-WOCRSOJBSA-N
MW1930.24 g/mol
LogP20.45
Rot. Bonds8

About 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine

8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 157125664) has the molecular formula C91H64FIr3N9O3-4 and a molecular weight of 1930.24 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID157125664
Molecular FormulaC91H64FIr3N9O3-4
Molecular Weight1930.24 g/mol
Exact Mass1931.42
IUPAC Name8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
SMILESC[n+]1ccc2c(c1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)[c-]ccc12.C[n+]1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H15FN2O.C17H11N2O.C17H12N2O.C12H10N.2C11H8N.3Ir/c1-26-12-10-18-19-3-2-4-20(23(19)27-22(18)14-26)21-13-16(9-11-25-21)15-5-7-17(24)8-6-15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-19-10-8-12-13-5-4-6-14(15-7-2-3-9-18-15)17(13)20-16(12)11-19;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2-3,5-14H,1H3;2-5,7-10H,1H3;2-5,7-11H,1H3;2-5,7-9H,1H3;2*1-6,8-9H;;;/q;-1;;3*-1;;;/i;;;1D3;;;;;
InChIKeyASHMRLGNYUTOTB-WOCRSOJBSA-N
XLogP20.45
TPSA137.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001930.24
LogP ≤ 520.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

2-[[2,6-bis[5-[5-(1,3-oxazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]-4-pyridinyl]oxy]-N,N-dimethylethanamine
CID 145980871
4-[5-(3-Fluoro-pyridin-4-yl)-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 71736719
4-[3-(6-Fluoro-[1]benzofuro[2,3-c]pyridin-1-yl)phenyl]-6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine
CID 153311742
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
4-[3,5-Bis[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-6-(2,3,5,6-tetrafluoro-4-methylphenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine
CID 157150281
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
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
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157436584
bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
CID 157698519
bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
CID 157698521
bis(iridium);methanol;tris(2-phenylpyridine);8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
CID 157883343

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine (CID 157125664) is 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine is C[n+]1ccc2c(c1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)[c-]ccc12.C[n+]1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is ASHMRLGNYUTOTB-WOCRSOJBSA-N. The full InChI is InChI=1S/C23H15FN2O.C17H11N2O.C17H12N2O.C12H10N.2C11H8N.3Ir/c1-26-12-10-18-19-3-2-4-20(23(19)27-22(18)14-26)21-13-16(9-11-25-21)15-5-7-17(24)8-6-15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-19-10-8-12-13-5-4-6-14(15-7-2-3-9-18-15)17(13)20-16(12)11-19;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2-3,5-14H,1H3;2-5,7-10H,1H3;2-5,7-11H,1H3;2-5,7-9H,1H3;2*1-6,8-9H;;;/q;-1;;3*-1;;;/i;;;1D3;;;;;.
What are the key properties of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine?
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 1930.24 g/mol, XLogP of 20.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;tris(iridium);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-c]pyridin-2-ium-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 157125664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).