8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)

C58H45IrN4O — CID 164776362

About 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)

8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) (PubChem CID 164776362) has the molecular formula C58H45IrN4O and a molecular weight of 1010.27 g/mol. Its IUPAC name is 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+).

Molecular Properties

• Compound Name: 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
• PubChem CID: 164776362
• Molecular Formula: C58H45IrN4O
• Molecular Weight: 1010.27 g/mol
• Exact Mass: 1010.35
• IUPAC Name: 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C)c(-c4ccccc4-c4cc(CCc5ccc(-c6[c-]cccc6)nc5)cc(CCc5ccc(-c6[c-]cccc6)nc5)c4)cn3)[c-]ccc12.[Ir+3]
• InChI: InChI=1S/C58H45N4O.Ir/c1-38(2)52-34-56(51-20-12-19-49-50-28-21-39(3)62-58(50)63-57(49)51)61-37-53(52)48-18-11-10-17-47(48)46-32-42(24-22-40-26-29-54(59-35-40)44-13-6-4-7-14-44)31-43(33-46)25-23-41-27-30-55(60-36-41)45-15-8-5-9-16-45;/h4-13,15,17-19,21,26-38H,22-25H2,1-3H3;/q-3;+3/i3D3,38D
• InChIKey: SDBVALOBQRCHFX-MQDWBELWSA-N
• XLogP: 13.90
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.27
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?

The IUPAC name of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) (CID 164776362) is 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+).

What is the SMILES notation for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?

The canonical SMILES for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C)c(-c4ccccc4-c4cc(CCc5ccc(-c6[c-]cccc6)nc5)cc(CCc5ccc(-c6[c-]cccc6)nc5)c4)cn3)[c-]ccc12.[Ir+3].

What is the InChIKey of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?

The InChIKey is SDBVALOBQRCHFX-MQDWBELWSA-N. The full InChI is InChI=1S/C58H45N4O.Ir/c1-38(2)52-34-56(51-20-12-19-49-50-28-21-39(3)62-58(50)63-57(49)51)61-37-53(52)48-18-11-10-17-47(48)46-32-42(24-22-40-26-29-54(59-35-40)44-13-6-4-7-14-44)31-43(33-46)25-23-41-27-30-55(60-36-41)45-15-8-5-9-16-45;/h4-13,15,17-19,21,26-38H,22-25H2,1-3H3;/q-3;+3/i3D3,38D;.

What are the key properties of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?

8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) has a molecular weight of 1010.27 g/mol, XLogP of 13.90, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) is sourced from PubChem (CID 164776362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).