3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium

C49H33F2IrN4O3- — CID 135967683

About 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium

3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium (PubChem CID 135967683) has the molecular formula C49H33F2IrN4O3- and a molecular weight of 956.04 g/mol. Its IUPAC name is 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium.

Molecular Properties

• Compound Name: 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium
• PubChem CID: 135967683
• Molecular Formula: C49H33F2IrN4O3-
• Molecular Weight: 956.04 g/mol
• Exact Mass: 956.22
• IUPAC Name: 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium
• SMILES: Cc1ccnc(-c2[c-]cc(F)cc2F)c1.O=C(O)c1ncccc1OCc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.[Ir]
• InChI: InChI=1S/C37H25N3O3.C12H8F2N.Ir/c41-37(42)36-35(18-9-19-38-36)43-23-24-20-25(39-31-14-5-1-10-27(31)28-11-2-6-15-32(28)39)22-26(21-24)40-33-16-7-3-12-29(33)30-13-4-8-17-34(30)40;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;/h1-22H,23H2,(H,41,42);2,4-7H,1H3;/q;-1
• InChIKey: ZKIJQULZFZRELM-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 82.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.04
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?

The IUPAC name of 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium (CID 135967683) is 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium.

What is the SMILES notation for 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?

The canonical SMILES for 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.O=C(O)c1ncccc1OCc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.[Ir].

What is the InChIKey of 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?

The InChIKey is ZKIJQULZFZRELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O3.C12H8F2N.Ir/c41-37(42)36-35(18-9-19-38-36)43-23-24-20-25(39-31-14-5-1-10-27(31)28-11-2-6-15-32(28)39)22-26(21-24)40-33-16-7-3-12-29(33)30-13-4-8-17-34(30)40;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;/h1-22H,23H2,(H,41,42);2,4-7H,1H3;/q;-1;.

What are the key properties of 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?

3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium has a molecular weight of 956.04 g/mol, XLogP of 11.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-di(carbazol-9-yl)phenyl]methoxy]pyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium is sourced from PubChem (CID 135967683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).