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

C35H33IrN3O-2 — CID 154591082

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

2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (PubChem CID 154591082) has the molecular formula C35H33IrN3O-2 and a molecular weight of 704.89 g/mol. Its IUPAC name is 2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
• PubChem CID: 154591082
• Molecular Formula: C35H33IrN3O-2
• Molecular Weight: 704.89 g/mol
• Exact Mass: 705.23
• IUPAC Name: 2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C(C)(C)C)ccc23)c1.[Ir]
• InChI: InChI=1S/C23H23N2O.C12H10N.Ir/c1-14(2)15-11-12-24-19(13-15)18-8-6-7-16-17-9-10-20(23(3,4)5)25-22(17)26-21(16)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-14H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i14D
• InChIKey: GHWRRYAVAKDGOJ-SKGPIOBFSA-N
• XLogP: 9.12
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.89
LogP ≤ 5	9.12
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 2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (CID 154591082) is 2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.

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

The canonical SMILES for 2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C(C)(C)C)ccc23)c1.[Ir].

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

The InChIKey is GHWRRYAVAKDGOJ-SKGPIOBFSA-N. The full InChI is InChI=1S/C23H23N2O.C12H10N.Ir/c1-14(2)15-11-12-24-19(13-15)18-8-6-7-16-17-9-10-20(23(3,4)5)25-22(17)26-21(16)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-14H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i14D;;.

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

2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine has a molecular weight of 704.89 g/mol, XLogP of 9.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 154591082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).