iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide

C44H35IrN3O-2 — CID 162708983

About iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide

iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide (PubChem CID 162708983) has the molecular formula C44H35IrN3O-2 and a molecular weight of 814.00 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide
• PubChem CID: 162708983
• Molecular Formula: C44H35IrN3O-2
• Molecular Weight: 814.00 g/mol
• Exact Mass: 814.24
• IUPAC Name: iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide
• SMILES: Cc1cc(-c2[c-]cc3oc4ccc(C(C)(C)c5ccccc5)nc4c3c2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C32H25N2O.C12H10N.Ir/c1-21-18-27(33-20-26(21)22-10-6-4-7-11-22)23-14-15-28-25(19-23)31-29(35-28)16-17-30(34-31)32(2,3)24-12-8-5-9-13-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-13,15-20H,1-3H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: FVAPZQVVGOBRKK-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The IUPAC name of iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide (CID 162708983) is iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide.

What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The canonical SMILES for iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide is Cc1cc(-c2[c-]cc3oc4ccc(C(C)(C)c5ccccc5)nc4c3c2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The InChIKey is FVAPZQVVGOBRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N2O.C12H10N.Ir/c1-21-18-27(33-20-26(21)22-10-6-4-7-11-22)23-14-15-28-25(19-23)31-29(35-28)16-17-30(34-31)32(2,3)24-12-8-5-9-13-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-13,15-20H,1-3H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide has a molecular weight of 814.00 g/mol, XLogP of 11.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide is sourced from PubChem (CID 162708983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).