2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)

C87H54IrN3O2 — CID 168767771

About 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)

2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 168767771) has the molecular formula C87H54IrN3O2 and a molecular weight of 1365.62 g/mol. Its IUPAC name is 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 168767771
• Molecular Formula: C87H54IrN3O2
• Molecular Weight: 1365.62 g/mol
• Exact Mass: 1365.38
• IUPAC Name: 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3cccc4c3OC3C=CC=CC43)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3cccc4c3oc3ccccc34)c2)c(-c2ccccc2)cc1-c1ccccn1
• InChI: InChI=1S/C87H54N3O2.Ir/c1-2-22-56(23-3-1)78-53-57(81-36-14-17-47-88-81)41-44-69(78)66-27-7-4-24-63(66)60-50-61(64-25-5-8-28-67(64)70-45-42-58(82-37-15-18-48-89-82)54-79(70)76-34-20-32-74-72-30-10-12-39-84(72)91-86(74)76)52-62(51-60)65-26-6-9-29-68(65)71-46-43-59(83-38-16-19-49-90-83)55-80(71)77-35-21-33-75-73-31-11-13-40-85(73)92-87(75)77;/h1-40,44-55,72,84H;/q-3;+3
• InChIKey: GPOWAXVNZHGGOS-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1365.62
LogP ≤ 5	22.14
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 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) (CID 168767771) is 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+).

What is the SMILES notation for 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The canonical SMILES for 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3cccc4c3OC3C=CC=CC43)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3cccc4c3oc3ccccc34)c2)c(-c2ccccc2)cc1-c1ccccn1.

What is the InChIKey of 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The InChIKey is GPOWAXVNZHGGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H54N3O2.Ir/c1-2-22-56(23-3-1)78-53-57(81-36-14-17-47-88-81)41-44-69(78)66-27-7-4-24-63(66)60-50-61(64-25-5-8-28-67(64)70-45-42-58(82-37-15-18-48-89-82)54-79(70)76-34-20-32-74-72-30-10-12-39-84(72)91-86(74)76)52-62(51-60)65-26-6-9-29-68(65)71-46-43-59(83-38-16-19-49-90-83)55-80(71)77-35-21-33-75-73-31-11-13-40-85(73)92-87(75)77;/h1-40,44-55,72,84H;/q-3;+3.

What are the key properties of 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1365.62 g/mol, XLogP of 22.14, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 168767771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).