tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid)

C113H85F14Ir7N12O10-7 — CID 158573259

About tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid)

tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid) (PubChem CID 158573259) has the molecular formula C113H85F14Ir7N12O10-7 and a molecular weight of 3382.49 g/mol. Its IUPAC name is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid)
• PubChem CID: 158573259
• Molecular Formula: C113H85F14Ir7N12O10-7
• Molecular Weight: 3382.49 g/mol
• Exact Mass: 3386.37
• IUPAC Name: tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C12H5F2N2.4C11H6F2N.C11H20O2.2C6H5NO2.2C5H8O2.7Ir/c3*1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;/h3*2-4,6-7H;4*1-4,6-7H;7,12H,1-6H3;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q7*-1
• InChIKey: OIRCLKPTVOJUIT-UHFFFAOYSA-N
• XLogP: 28.15
• TPSA: 315.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3382.49
LogP ≤ 5	28.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid)?

The IUPAC name of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid) (CID 158573259) is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid).

What is the SMILES notation for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid)?

The canonical SMILES for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid)?

The InChIKey is OIRCLKPTVOJUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H5F2N2.4C11H6F2N.C11H20O2.2C6H5NO2.2C5H8O2.7Ir/c3*1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;/h3*2-4,6-7H;4*1-4,6-7H;7,12H,1-6H3;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;.

What are the key properties of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid)?

tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid) has a molecular weight of 3382.49 g/mol, XLogP of 28.15, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 158573259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).