2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid

C70H51F6Ir5N9O4-6 — CID 159402012

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid (PubChem CID 159402012) has the molecular formula C70H51F6Ir5N9O4-6 and a molecular weight of 2157.31 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid
• PubChem CID: 159402012
• Molecular Formula: C70H51F6Ir5N9O4-6
• Molecular Weight: 2157.31 g/mol
• Exact Mass: 2160.21
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C14H12N2.C13H7F2N2.C11H6F2N.C11H8N.C10H5F2N2.C6H5NO2.C5H8O2.5Ir/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h2-7,9-11H,1H3;4-7H,1H3;1-4,6-7H;1-6,8-9H;1-3,5-6H;1-4H,(H,8,9);3,6H,1-2H3;;;;;/q-2;4*-1
• InChIKey: KIUHWJQNKQMIKI-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 162.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.31
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid (CID 159402012) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid?

The InChIKey is KIUHWJQNKQMIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.C13H7F2N2.C11H6F2N.C11H8N.C10H5F2N2.C6H5NO2.C5H8O2.5Ir/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h2-7,9-11H,1H3;4-7H,1H3;1-4,6-7H;1-6,8-9H;1-3,5-6H;1-4H,(H,8,9);3,6H,1-2H3;;;;;/q-2;4*-1;;;;;;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid has a molecular weight of 2157.31 g/mol, XLogP of 16.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 159402012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).