2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine

C94H75FIr5N9O2S-4 — CID 161365782

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine (PubChem CID 161365782) has the molecular formula C94H75FIr5N9O2S-4 and a molecular weight of 2379.88 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine
• PubChem CID: 161365782
• Molecular Formula: C94H75FIr5N9O2S-4
• Molecular Weight: 2379.88 g/mol
• Exact Mass: 2382.42
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine
• SMILES: CC(=O)C=C(C)O.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccn2)[c-]cc1-c1ccccc1.[2H]c1c([2H])c([2H])c(-c2cnc(-c3[c-]ccc4ccccc34)cc2C)c([2H])c1[2H].[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(-c2ccn[n-]2)nc1
• InChI: InChI=1S/C22H16N.2C18H14N.C13H8NS.C10H9FN2.C8H6N3.C5H8O2.5Ir/c1-16-14-22(23-15-21(16)18-8-3-2-4-9-18)20-13-7-11-17-10-5-6-12-19(17)20;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-13-16(18-9-5-6-12-19-18)10-11-17(14)15-7-3-2-4-8-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;1-2-5-9-7(3-1)8-4-6-10-11-8;1-4(6)3-5(2)7;;;;;/h2-12,14-15H,1H3;2-10,12-13H,1H3;2-9,11-13H,1H3;1-8H;2-4,6-8H,1H3;1-6H;3,6H,1-2H3;;;;;/q4*-1;-2;-1;;;;;;+3/i2D,3D,4D,8D,9D
• InChIKey: NAHRTKOSRHOXEF-DYWALDEESA-N
• XLogP: 22.58
• TPSA: 135.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2379.88
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine (CID 161365782) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine is CC(=O)C=C(C)O.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccn2)[c-]cc1-c1ccccc1.[2H]c1c([2H])c([2H])c(-c2cnc(-c3[c-]ccc4ccccc34)cc2C)c([2H])c1[2H].[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc(-c2ccn[n-]2)nc1.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine?

The InChIKey is NAHRTKOSRHOXEF-DYWALDEESA-N. The full InChI is InChI=1S/C22H16N.2C18H14N.C13H8NS.C10H9FN2.C8H6N3.C5H8O2.5Ir/c1-16-14-22(23-15-21(16)18-8-3-2-4-9-18)20-13-7-11-17-10-5-6-12-19(17)20;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-13-16(18-9-5-6-12-19-18)10-11-17(14)15-7-3-2-4-8-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;1-2-5-9-7(3-1)8-4-6-10-11-8;1-4(6)3-5(2)7;;;;;/h2-12,14-15H,1H3;2-10,12-13H,1H3;2-9,11-13H,1H3;1-8H;2-4,6-8H,1H3;1-6H;3,6H,1-2H3;;;;;/q4*-1;-2;-1;;;;;;+3/i2D,3D,4D,8D,9D;;;;;;;;;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine has a molecular weight of 2379.88 g/mol, XLogP of 22.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-2-(2H-naphthalen-2-id-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-pyrazol-2-id-3-ylpyridine is sourced from PubChem (CID 161365782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).