1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid

C105H67F6Ir5N9O2S3-8 — CID 159012534

About 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid (PubChem CID 159012534) has the molecular formula C105H67F6Ir5N9O2S3-8 and a molecular weight of 2658.03 g/mol. Its IUPAC name is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid
• PubChem CID: 159012534
• Molecular Formula: C105H67F6Ir5N9O2S3-8
• Molecular Weight: 2658.03 g/mol
• Exact Mass: 2660.27
• IUPAC Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid
• SMILES: Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C17H10NS.2C13H8NS.C12H6F4N.C11H6F2N.3C11H8N.C6H5NO2.5Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-10H;1-8H;1-6,8-9H;1-3,5-7H;1-4,6-7H;3*1-6,8-9H;1-4H,(H,8,9);;;;;/q8*-1
• InChIKey: JFOVQSWKSNOMIA-UHFFFAOYSA-N
• XLogP: 27.39
• TPSA: 153.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2658.03
LogP ≤ 5	27.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid?

The IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid (CID 159012534) is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid.

What is the SMILES notation for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid?

The canonical SMILES for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid?

The InChIKey is JFOVQSWKSNOMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.2C13H8NS.C12H6F4N.C11H6F2N.3C11H8N.C6H5NO2.5Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-10H;1-8H;1-6,8-9H;1-3,5-7H;1-4,6-7H;3*1-6,8-9H;1-4H,(H,8,9);;;;;/q8*-1;;;;;;.

What are the key properties of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid?

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid has a molecular weight of 2658.03 g/mol, XLogP of 27.39, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 159012534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).