4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide

C40H35IrN3-2 — CID 59500290

About 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide

4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide (PubChem CID 59500290) has the molecular formula C40H35IrN3-2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide.

Molecular Properties

• Compound Name: 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide
• PubChem CID: 59500290
• Molecular Formula: C40H35IrN3-2
• Molecular Weight: 749.96 g/mol
• Exact Mass: 750.25
• IUPAC Name: 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide
• SMILES: CC(C)Cn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C21H19N2.C19H16N.Ir/c1-15(2)14-23-20-9-4-3-7-17(20)18-11-10-16(13-21(18)23)19-8-5-6-12-22-19;1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;/h3-9,11-13,15H,14H2,1-2H3;3-11,13-14H,2H2,1H3;/q2*-1
• InChIKey: MKJHEEOPDXIARZ-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.96
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide?

The IUPAC name of 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide (CID 59500290) is 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide.

What is the SMILES notation for 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide?

The canonical SMILES for 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide is CC(C)Cn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir].

What is the InChIKey of 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide?

The InChIKey is MKJHEEOPDXIARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2.C19H16N.Ir/c1-15(2)14-23-20-9-4-3-7-17(20)18-11-10-16(13-21(18)23)19-8-5-6-12-22-19;1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;/h3-9,11-13,15H,14H2,1-2H3;3-11,13-14H,2H2,1H3;/q2*-1;.

What are the key properties of 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide?

4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide has a molecular weight of 749.96 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide is sourced from PubChem (CID 59500290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).