bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)

C83H61F5Ir6N8O6-6 — CID 158941501

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) (PubChem CID 158941501) has the molecular formula C83H61F5Ir6N8O6-6 and a molecular weight of 2514.74 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
• PubChem CID: 158941501
• Molecular Formula: C83H61F5Ir6N8O6-6
• Molecular Weight: 2514.74 g/mol
• Exact Mass: 2518.24
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
• SMILES: CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C11H6F2N.C11H7FN.3C11H8N.2C6H5NO2.C5H8O2.6Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;;/h2*1-4,6-7H;1-4,6-8H;3*1-6,8-9H;2*1-4H,(H,8,9);3,6H,1-2H3;;;;;;/q6*-1
• InChIKey: XQMFEFDLDIQAJD-UHFFFAOYSA-N
• XLogP: 18.57
• TPSA: 215.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.74
LogP ≤ 5	18.57
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 bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) (CID 158941501) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid).

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) is CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The InChIKey is XQMFEFDLDIQAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C11H7FN.3C11H8N.2C6H5NO2.C5H8O2.6Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;;/h2*1-4,6-7H;1-4,6-8H;3*1-6,8-9H;2*1-4H,(H,8,9);3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) has a molecular weight of 2514.74 g/mol, XLogP of 18.57, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 158941501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).