1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid

C72H62F8Ir5N9O5-5 — CID 159841501

About 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid

1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid (PubChem CID 159841501) has the molecular formula C72H62F8Ir5N9O5-5 and a molecular weight of 2246.41 g/mol. Its IUPAC name is 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
• PubChem CID: 159841501
• Molecular Formula: C72H62F8Ir5N9O5-5
• Molecular Weight: 2246.41 g/mol
• Exact Mass: 2249.29
• IUPAC Name: 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.CN(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C12H10F2N3.C12H8F2NO.C11H6F2N.C11H8N.C11H20O2.C9H5F2N2.C6H5NO2.5Ir/c1-17(2)8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;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;1-10(2,3)8(12)7-9(13)11(4,5)6;10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;8-6(9)5-3-1-2-4-7-5;;;;;/h4-7H,1-2H3;1,3-6,16H,7H2;1-4,6-7H;1-6,8-9H;7,12H,1-6H3;1-2,4-6H;1-4H,(H,8,9);;;;;/q4*-1;;-1
• InChIKey: NYGSJXPMMSWBSK-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 193.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2246.41
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid?

The IUPAC name of 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid (CID 159841501) is 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CN(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid?

The InChIKey is NYGSJXPMMSWBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N3.C12H8F2NO.C11H6F2N.C11H8N.C11H20O2.C9H5F2N2.C6H5NO2.5Ir/c1-17(2)8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;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;1-10(2,3)8(12)7-9(13)11(4,5)6;10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;8-6(9)5-3-1-2-4-7-5;;;;;/h4-7H,1-2H3;1,3-6,16H,7H2;1-4,6-7H;1-6,8-9H;7,12H,1-6H3;1-2,4-6H;1-4H,(H,8,9);;;;;/q4*-1;;-1;;;;;;.

What are the key properties of 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid?

1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid has a molecular weight of 2246.41 g/mol, XLogP of 15.79, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 159841501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).