2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid

C86H67F6Ir5N8O8S-5 — CID 161493595

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid (PubChem CID 161493595) has the molecular formula C86H67F6Ir5N8O8S-5 and a molecular weight of 2447.67 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid
• PubChem CID: 161493595
• Molecular Formula: C86H67F6Ir5N8O8S-5
• Molecular Weight: 2447.67 g/mol
• Exact Mass: 2450.29
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccc3ccccc3n2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C15H8F2N.2C13H8FN2.C13H8NS.C11H6F2N.C6H5NO2.3C5H8O2.5Ir/c16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;2*14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;/h1-6,8-9H;2*1-7,9H;1-8H;1-4,6-7H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: IBVNUUGHLXFHCS-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 236.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2447.67
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid (CID 161493595) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccc3ccccc3n2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid?

The InChIKey is IBVNUUGHLXFHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N.2C13H8FN2.C13H8NS.C11H6F2N.C6H5NO2.3C5H8O2.5Ir/c16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;2*14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;/h1-6,8-9H;2*1-7,9H;1-8H;1-4,6-7H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid has a molecular weight of 2447.67 g/mol, XLogP of 20.38, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 161493595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).