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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid

C73H63F8Ir5N9O4-6 — CID 158707877

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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid (PubChem CID 158707877) has the molecular formula C73H63F8Ir5N9O4-6 and a molecular weight of 2243.43 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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid
• PubChem CID: 158707877
• Molecular Formula: C73H63F8Ir5N9O4-6
• Molecular Weight: 2243.43 g/mol
• Exact Mass: 2246.31
• 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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid
• SMILES: 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.[CH2-]C(=CC(=O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C12H10F2N3.C12H8F2NO.C12H21O.C11H6F2N.C11H8N.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;1-9(11(2,3)4)8-10(13)12(5,6)7;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;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;8H,1H2,2-7H3;1-4,6-7H;1-6,8-9H;1-2,4-6H;1-4H,(H,8,9);;;;;/q6*-1
• InChIKey: PJTQQDHJLWTSSX-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 173.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.43
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid (CID 158707877) 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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid is 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.[CH2-]C(=CC(=O)C(C)(C)C)C(C)(C)C.[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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid?

The InChIKey is PJTQQDHJLWTSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N3.C12H8F2NO.C12H21O.C11H6F2N.C11H8N.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;1-9(11(2,3)4)8-10(13)12(5,6)7;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;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;8H,1H2,2-7H3;1-4,6-7H;1-6,8-9H;1-2,4-6H;1-4H,(H,8,9);;;;;/q6*-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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid has a molecular weight of 2243.43 g/mol, XLogP of 16.11, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 158707877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).