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

C66H45IrN4O — CID 165149542

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

5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+) (PubChem CID 165149542) has the molecular formula C66H45IrN4O and a molecular weight of 1102.33 g/mol. Its IUPAC name is 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+).

Molecular Properties

• Compound Name: 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+)
• PubChem CID: 165149542
• Molecular Formula: C66H45IrN4O
• Molecular Weight: 1102.33 g/mol
• Exact Mass: 1102.32
• IUPAC Name: 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+)
• SMILES: [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]ccc5oc6ncccc6c45)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1
• InChI: InChI=1S/C66H45N4O.Ir/c1-4-14-49(15-5-1)50-31-33-51(34-32-50)59-41-63(57-22-12-24-64-65(57)58-23-13-37-67-66(58)71-64)70-44-60(59)56-21-11-10-20-55(56)54-39-47(27-25-45-29-35-61(68-42-45)52-16-6-2-7-17-52)38-48(40-54)28-26-46-30-36-62(69-43-46)53-18-8-3-9-19-53;/h1-16,18,20-21,23-24,29-44H,25-28H2;/q-3;+3
• InChIKey: HSYKZUYGIVYTKN-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.33
LogP ≤ 5	15.80
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 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+)?

The IUPAC name of 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+) (CID 165149542) is 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+).

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

The canonical SMILES for 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+) is [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]ccc5oc6ncccc6c45)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.

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

The InChIKey is HSYKZUYGIVYTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N4O.Ir/c1-4-14-49(15-5-1)50-31-33-51(34-32-50)59-41-63(57-22-12-24-64-65(57)58-23-13-37-67-66(58)71-64)70-44-60(59)56-21-11-10-20-55(56)54-39-47(27-25-45-29-35-61(68-42-45)52-16-6-2-7-17-52)38-48(40-54)28-26-46-30-36-62(69-43-46)53-18-8-3-9-19-53;/h1-16,18,20-21,23-24,29-44H,25-28H2;/q-3;+3.

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

5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+) has a molecular weight of 1102.33 g/mol, XLogP of 15.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+) is sourced from PubChem (CID 165149542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).