3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium)

C79H47F7Ir2N6O12-4 — CID 59594984

About 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium)

3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium) (PubChem CID 59594984) has the molecular formula C79H47F7Ir2N6O12-4 and a molecular weight of 1789.69 g/mol. Its IUPAC name is 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium).

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium)
• PubChem CID: 59594984
• Molecular Formula: C79H47F7Ir2N6O12-4
• Molecular Weight: 1789.69 g/mol
• Exact Mass: 1790.24
• IUPAC Name: 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium)
• SMILES: Cc1cc(F)c[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(Oc1cccc(OC(=O)c2ccc(C(=O)Oc3cccnc3C(=O)O)cc2)c1)c1ccc(C(=O)Oc2cccnc2C(=O)O)cc1.[Ir].[Ir]
• InChI: InChI=1S/C34H20N2O12.C12H9FN.3C11H6F2N.2Ir/c37-29(38)27-25(6-2-16-35-27)47-33(43)21-12-8-19(9-13-21)31(41)45-23-4-1-5-24(18-23)46-32(42)20-10-14-22(15-11-20)34(44)48-26-7-3-17-36-28(26)30(39)40;1-9-8-10(13)5-6-11(9)12-4-2-3-7-14-12;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;/h1-18H,(H,37,38)(H,39,40);2-5,7-8H,1H3;3*1-4,6-7H;;/q;4*-1
• InChIKey: ZCUGBVKSEINHJX-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 257.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.69
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium)?

The IUPAC name of 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium) (CID 59594984) is 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium).

What is the SMILES notation for 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium)?

The canonical SMILES for 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium) is Cc1cc(F)c[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(Oc1cccc(OC(=O)c2ccc(C(=O)Oc3cccnc3C(=O)O)cc2)c1)c1ccc(C(=O)Oc2cccnc2C(=O)O)cc1.[Ir].[Ir].

What is the InChIKey of 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium)?

The InChIKey is ZCUGBVKSEINHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O12.C12H9FN.3C11H6F2N.2Ir/c37-29(38)27-25(6-2-16-35-27)47-33(43)21-12-8-19(9-13-21)31(41)45-23-4-1-5-24(18-23)46-32(42)20-10-14-22(15-11-20)34(44)48-26-7-3-17-36-28(26)30(39)40;1-9-8-10(13)5-6-11(9)12-4-2-3-7-14-12;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;/h1-18H,(H,37,38)(H,39,40);2-5,7-8H,1H3;3*1-4,6-7H;;/q;4*-1;;.

What are the key properties of 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium)?

3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium) has a molecular weight of 1789.69 g/mol, XLogP of 16.22, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;bis(iridium) is sourced from PubChem (CID 59594984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).