2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid

C110H93F2Ir4N9O4S-8 — CID 158261646

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid (PubChem CID 158261646) has the molecular formula C110H93F2Ir4N9O4S-8 and a molecular weight of 2443.94 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-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);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-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid
• PubChem CID: 158261646
• Molecular Formula: C110H93F2Ir4N9O4S-8
• Molecular Weight: 2443.94 g/mol
• Exact Mass: 2445.56
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[CH2-]Cc1cc(C)ccc1-c1cccc[n+]1[CH2-].[CH2-]Cc1ccccc1-c1cccc[n+]1[CH2-].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C15H16N.C14H14N.C13H8NS.2C12H10N.C11H6F2N.2C11H8N.C6H5NO2.C5H8O2.4Ir/c1-4-13-11-12(2)8-9-14(13)15-7-5-6-10-16(15)3;1-3-12-8-4-5-9-13(12)14-10-6-7-11-15(14)2;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h5-11H,1,3-4H2,2H3;4-11H,1-3H2;1-8H;2*2-7,9H,1H3;1-4,6-7H;2*1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q8*-1
• InChIKey: SUEAZVWEMFNWCC-UHFFFAOYSA-N
• XLogP: 24.83
• TPSA: 172.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.94
LogP ≤ 5	24.83
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'quaternary_nitrogen_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-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);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-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid (CID 158261646) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);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-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);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-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[CH2-]Cc1cc(C)ccc1-c1cccc[n+]1[CH2-].[CH2-]Cc1ccccc1-c1cccc[n+]1[CH2-].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid?

The InChIKey is SUEAZVWEMFNWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N.C14H14N.C13H8NS.2C12H10N.C11H6F2N.2C11H8N.C6H5NO2.C5H8O2.4Ir/c1-4-13-11-12(2)8-9-14(13)15-7-5-6-10-16(15)3;1-3-12-8-4-5-9-13(12)14-10-6-7-11-15(14)2;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h5-11H,1,3-4H2,2H3;4-11H,1-3H2;1-8H;2*2-7,9H,1H3;1-4,6-7H;2*1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q8*-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-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid has a molecular weight of 2443.94 g/mol, XLogP of 24.83, 12 rotatable bonds, 2 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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 158261646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).