tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid)

C67H50F8Ir4N6O6-4 — CID 157178766

About tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid)

tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid) (PubChem CID 157178766) has the molecular formula C67H50F8Ir4N6O6-4 and a molecular weight of 1956.03 g/mol. Its IUPAC name is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid)
• PubChem CID: 157178766
• Molecular Formula: C67H50F8Ir4N6O6-4
• Molecular Weight: 1956.03 g/mol
• Exact Mass: 1958.22
• IUPAC Name: tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid)
• SMILES: CC(O)CC(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1ccc(-c2cc(F)c[c-]c2-c2ccccn2)cc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C17H10F2N.3C11H6F2N.2C6H5NO2.C5H12O2.4Ir/c18-13-6-4-12(5-7-13)16-11-14(19)8-9-15(16)17-3-1-2-10-20-17;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-8,10-11H;3*1-4,6-7H;2*1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: OEXCFGGQORDKGM-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 192.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1956.03
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid)?

The IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid) (CID 157178766) is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid).

What is the SMILES notation for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid)?

The canonical SMILES for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid) is CC(O)CC(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1ccc(-c2cc(F)c[c-]c2-c2ccccn2)cc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid)?

The InChIKey is OEXCFGGQORDKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N.3C11H6F2N.2C6H5NO2.C5H12O2.4Ir/c18-13-6-4-12(5-7-13)16-11-14(19)8-9-15(16)17-3-1-2-10-20-17;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-8,10-11H;3*1-4,6-7H;2*1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid)?

tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid) has a molecular weight of 1956.03 g/mol, XLogP of 14.66, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);pentane-2,4-diol;bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 157178766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).