2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine

C101H92F3Ir6N7O8S2-6 — CID 158637670

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 158637670) has the molecular formula C101H92F3Ir6N7O8S2-6 and a molecular weight of 2806.32 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine
• PubChem CID: 158637670
• Molecular Formula: C101H92F3Ir6N7O8S2-6
• Molecular Weight: 2806.32 g/mol
• Exact Mass: 2809.42
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C17H12N.C13H9F3N.C13H8NS.2C11H8N.C11H20O2.C9H6NS.C6H5NO2.2C5H8O2.6Ir/c1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-9-7-11(10-5-3-2-4-6-10)17-12(8-9)13(14,15)16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-6-10-8(4-1)9-5-3-7-11-9;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-9,11-13H;2-5,7-8H,1H3;1-8H;2*1-6,8-9H;7,12H,1-6H3;1-4,6-7H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q5*-1;;-1
• InChIKey: WQWMTGIBVXLRTO-UHFFFAOYSA-N
• XLogP: 25.49
• TPSA: 239.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2806.32
LogP ≤ 5	25.49
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;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine (CID 158637670) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine?

The InChIKey is WQWMTGIBVXLRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C13H9F3N.C13H8NS.2C11H8N.C11H20O2.C9H6NS.C6H5NO2.2C5H8O2.6Ir/c1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-9-7-11(10-5-3-2-4-6-10)17-12(8-9)13(14,15)16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-6-10-8(4-1)9-5-3-7-11-9;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-9,11-13H;2-5,7-8H,1H3;1-8H;2*1-6,8-9H;7,12H,1-6H3;1-4,6-7H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q5*-1;;-1;;;;;;;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 2806.32 g/mol, XLogP of 25.49, 11 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;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 158637670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).