2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid

C84H66F9Ir5N8O5-5 — CID 159889866

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid (PubChem CID 159889866) has the molecular formula C84H66F9Ir5N8O5-5 and a molecular weight of 2399.57 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
• PubChem CID: 159889866
• Molecular Formula: C84H66F9Ir5N8O5-5
• Molecular Weight: 2399.57 g/mol
• Exact Mass: 2402.32
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)cc1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C23H16FN2.C13H9F3N.C13H12FN2.C12H8F2NO.C12H8F2N.C6H5NO2.C5H8O2.5Ir/c24-19-13-11-18(12-14-19)23-17-22(15-16-25-23)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-16(2)12-7-8-15-13(9-12)10-3-5-11(14)6-4-10;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h1-11,13-17H;2-7H,1H3;3,5-9H,1-2H3;1,3-6,16H,7H2;2,4-7H,1H3;1-4H,(H,8,9);3,6H,1-2H3;;;;;/q5*-1
• InChIKey: HSELNNIXTDQFCS-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 178.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2399.57
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid (CID 159889866) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)cc1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid?

The InChIKey is HSELNNIXTDQFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN2.C13H9F3N.C13H12FN2.C12H8F2NO.C12H8F2N.C6H5NO2.C5H8O2.5Ir/c24-19-13-11-18(12-14-19)23-17-22(15-16-25-23)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-16(2)12-7-8-15-13(9-12)10-3-5-11(14)6-4-10;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h1-11,13-17H;2-7H,1H3;3,5-9H,1-2H3;1,3-6,16H,7H2;2,4-7H,1H3;1-4H,(H,8,9);3,6H,1-2H3;;;;;/q5*-1;;;;;;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid?

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid has a molecular weight of 2399.57 g/mol, XLogP of 20.05, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 159889866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).