3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium)

C90H51F8Ir2N7O12-4 — CID 91866148

About 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium)

3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium) (PubChem CID 91866148) has the molecular formula C90H51F8Ir2N7O12-4 and a molecular weight of 1958.85 g/mol. Its IUPAC name is 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium).

Molecular Properties

• Compound Name: 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium)
• PubChem CID: 91866148
• Molecular Formula: C90H51F8Ir2N7O12-4
• Molecular Weight: 1958.85 g/mol
• Exact Mass: 1959.27
• IUPAC Name: 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium)
• SMILES: 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(Oc1cc(OC(=O)c2ccc(C(=O)Oc3cccnc3C(=O)O)cc2)cc(-n2c3ccccc3c3ccccc32)c1)c1ccc(C(=O)Oc2cccnc2C(=O)O)cc1.[Ir].[Ir]
• InChI: InChI=1S/C46H27N3O12.4C11H6F2N.2Ir/c50-41(51)39-37(11-5-21-47-39)60-45(56)28-17-13-26(14-18-28)43(54)58-31-23-30(49-35-9-3-1-7-33(35)34-8-2-4-10-36(34)49)24-32(25-31)59-44(55)27-15-19-29(20-16-27)46(57)61-38-12-6-22-48-40(38)42(52)53;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;/h1-25H,(H,50,51)(H,52,53);4*1-4,6-7H;;/q;4*-1
• InChIKey: TWPICNKHFJAEPJ-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 262.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1958.85
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium)?

The IUPAC name of 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium) (CID 91866148) is 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium).

What is the SMILES notation for 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium)?

The canonical SMILES for 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium) is 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(Oc1cc(OC(=O)c2ccc(C(=O)Oc3cccnc3C(=O)O)cc2)cc(-n2c3ccccc3c3ccccc32)c1)c1ccc(C(=O)Oc2cccnc2C(=O)O)cc1.[Ir].[Ir].

What is the InChIKey of 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium)?

The InChIKey is TWPICNKHFJAEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O12.4C11H6F2N.2Ir/c50-41(51)39-37(11-5-21-47-39)60-45(56)28-17-13-26(14-18-28)43(54)58-31-23-30(49-35-9-3-1-7-33(35)34-8-2-4-10-36(34)49)24-32(25-31)59-44(55)27-15-19-29(20-16-27)46(57)61-38-12-6-22-48-40(38)42(52)53;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;/h1-25H,(H,50,51)(H,52,53);4*1-4,6-7H;;/q;4*-1;;.

What are the key properties of 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium)?

3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium) has a molecular weight of 1958.85 g/mol, XLogP of 19.15, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-carbazol-9-yl-5-[4-[(2-carboxy-3-pyridinyl)oxycarbonyl]benzoyl]oxyphenoxy]carbonylbenzoyl]oxypyridine-2-carboxylic acid;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium) is sourced from PubChem (CID 91866148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).