bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)

C90H69F7Ir5N11O8-5 — CID 159320224

About bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)

bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) (PubChem CID 159320224) has the molecular formula C90H69F7Ir5N11O8-5 and a molecular weight of 2526.68 g/mol. Its IUPAC name is bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
• PubChem CID: 159320224
• Molecular Formula: C90H69F7Ir5N11O8-5
• Molecular Weight: 2526.68 g/mol
• Exact Mass: 2529.34
• IUPAC Name: bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccc2ccccc2n1.[c-]1ccncc1-c1cc(-c2ccccc2)ccn1
• InChI: InChI=1S/C19H12N.C16H11N2.C13H10F3N2.2C10H5F2N2.2C6H5NO2.2C5H8O2.5Ir/c1-3-9-16-14(6-1)8-5-10-17(16)19-13-12-15-7-2-4-11-18(15)20-19;1-2-5-13(6-3-1)14-8-10-18-16(11-14)15-7-4-9-17-12-15;1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;2*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h1-9,11-13H;1-6,8-12H;4-7H,1-2H3;2*1-3,5-6H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: FNYJPXMPGLSYAI-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 290.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2526.68
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?

The IUPAC name of bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) (CID 159320224) is bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid).

What is the SMILES notation for bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?

The canonical SMILES for bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccc2ccccc2n1.[c-]1ccncc1-c1cc(-c2ccccc2)ccn1.

What is the InChIKey of bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?

The InChIKey is FNYJPXMPGLSYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C16H11N2.C13H10F3N2.2C10H5F2N2.2C6H5NO2.2C5H8O2.5Ir/c1-3-9-16-14(6-1)8-5-10-17(16)19-13-12-15-7-2-4-11-18(15)20-19;1-2-5-13(6-3-1)14-8-10-18-16(11-14)15-7-4-9-17-12-15;1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;2*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h1-9,11-13H;1-6,8-12H;4-7H,1-2H3;2*1-3,5-6H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.

What are the key properties of bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?

bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) has a molecular weight of 2526.68 g/mol, XLogP of 20.11, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-(2H-naphthalen-2-id-1-yl)quinoline;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 159320224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).