2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid

C80H79F2Ir3N8O4Pt-3 — CID 159114327

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid (PubChem CID 159114327) has the molecular formula C80H79F2Ir3N8O4Pt-3 and a molecular weight of 2026.29 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid
• PubChem CID: 159114327
• Molecular Formula: C80H79F2Ir3N8O4Pt-3
• Molecular Weight: 2026.29 g/mol
• Exact Mass: 2027.47
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C36H44N4.C11H6F2N.2C11H8N.C6H5NO2.C5H8O2.3Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;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;;;;/h17-20H,9-16H2,1-8H3;1-4,6-7H;2*1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q-2;3*-1;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
• InChIKey: NTRRTDOPQRGYMK-JGEYHCJJSA-N
• XLogP: 19.02
• TPSA: 180.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2026.29
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid (CID 159114327) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid?

The InChIKey is NTRRTDOPQRGYMK-JGEYHCJJSA-N. The full InChI is InChI=1S/C36H44N4.C11H6F2N.2C11H8N.C6H5NO2.C5H8O2.3Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;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;;;;/h17-20H,9-16H2,1-8H3;1-4,6-7H;2*1-6,8-9H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q-2;3*-1;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid has a molecular weight of 2026.29 g/mol, XLogP of 19.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid is sourced from PubChem (CID 159114327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).