hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid

C105H89F12Ir3N9O12-6 — CID 159477835

About hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid

hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid (PubChem CID 159477835) has the molecular formula C105H89F12Ir3N9O12-6 and a molecular weight of 2473.54 g/mol. Its IUPAC name is hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid
• PubChem CID: 159477835
• Molecular Formula: C105H89F12Ir3N9O12-6
• Molecular Weight: 2473.54 g/mol
• Exact Mass: 2474.54
• IUPAC Name: hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid
• SMILES: C=CC(=O)OCCCCCCCCCOc1ccc(C(=O)O)nc1.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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(O)cn1.O=C(O)c1ccc(OCCCCCCCCCO)cn1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C18H25NO5.C15H23NO4.6C11H6F2N.C6H5NO3.3Ir/c1-2-17(20)24-13-9-7-5-3-4-6-8-12-23-15-10-11-16(18(21)22)19-14-15;17-10-6-4-2-1-3-5-7-11-20-13-8-9-14(15(18)19)16-12-13;6*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-4-1-2-5(6(9)10)7-3-4;;;/h2,10-11,14H,1,3-9,12-13H2,(H,21,22);8-9,12,17H,1-7,10-11H2,(H,18,19);6*1-4,6-7H;1-3,8H,(H,9,10);;;/q;;6*-1
• InChIKey: QDOUSMSQJKXJDI-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 313.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2473.54
LogP ≤ 5	23.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid?

The IUPAC name of hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid (CID 159477835) is hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid.

What is the SMILES notation for hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid?

The canonical SMILES for hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid is C=CC(=O)OCCCCCCCCCOc1ccc(C(=O)O)nc1.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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(O)cn1.O=C(O)c1ccc(OCCCCCCCCCO)cn1.[Ir].[Ir].[Ir].

What is the InChIKey of hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid?

The InChIKey is QDOUSMSQJKXJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5.C15H23NO4.6C11H6F2N.C6H5NO3.3Ir/c1-2-17(20)24-13-9-7-5-3-4-6-8-12-23-15-10-11-16(18(21)22)19-14-15;17-10-6-4-2-1-3-5-7-11-20-13-8-9-14(15(18)19)16-12-13;6*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-4-1-2-5(6(9)10)7-3-4;;;/h2,10-11,14H,1,3-9,12-13H2,(H,21,22);8-9,12,17H,1-7,10-11H2,(H,18,19);6*1-4,6-7H;1-3,8H,(H,9,10);;;/q;;6*-1;;;;.

What are the key properties of hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid?

hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid has a molecular weight of 2473.54 g/mol, XLogP of 23.94, 31 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 159477835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).