5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)

C61H40F2IrN3O — CID 165149028

About 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+) (PubChem CID 165149028) has the molecular formula C61H40F2IrN3O and a molecular weight of 1061.22 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)
• PubChem CID: 165149028
• Molecular Formula: C61H40F2IrN3O
• Molecular Weight: 1061.22 g/mol
• Exact Mass: 1061.28
• IUPAC Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)
• SMILES: Fc1cccc2c1oc1c(F)c(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cccc5)nc4)cc(CCc4ccc(-c5[c-]cccc5)nc4)c3)ccc12.[Ir+3]
• InChI: InChI=1S/C61H40F2N3O.Ir/c62-55-22-12-21-51-52-30-29-50(59(63)61(52)67-60(51)55)53-36-58(46-17-8-3-9-18-46)66-39-54(53)49-20-11-10-19-48(49)47-34-42(25-23-40-27-31-56(64-37-40)44-13-4-1-5-14-44)33-43(35-47)26-24-41-28-32-57(65-38-41)45-15-6-2-7-16-45;/h1-13,15,17,19-22,27-39H,23-26H2;/q-3;+3
• InChIKey: UIRKRPSSSJCTTJ-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.22
LogP ≤ 5	15.02
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 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+) (CID 165149028) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+) is Fc1cccc2c1oc1c(F)c(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cccc5)nc4)cc(CCc4ccc(-c5[c-]cccc5)nc4)c3)ccc12.[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)?

The InChIKey is UIRKRPSSSJCTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40F2N3O.Ir/c62-55-22-12-21-51-52-30-29-50(59(63)61(52)67-60(51)55)53-36-58(46-17-8-3-9-18-46)66-39-54(53)49-20-11-10-19-48(49)47-34-42(25-23-40-27-31-56(64-37-40)44-13-4-1-5-14-44)33-43(35-47)26-24-41-28-32-57(65-38-41)45-15-6-2-7-16-45;/h1-13,15,17,19-22,27-39H,23-26H2;/q-3;+3.

What are the key properties of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)?

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+) has a molecular weight of 1061.22 g/mol, XLogP of 15.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+) is sourced from PubChem (CID 165149028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).