3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)

C67H46IrN3O — CID 165148359

About 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)

3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+) (PubChem CID 165148359) has the molecular formula C67H46IrN3O and a molecular weight of 1101.34 g/mol. Its IUPAC name is 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)
• PubChem CID: 165148359
• Molecular Formula: C67H46IrN3O
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1101.33
• IUPAC Name: 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc5oc6ccccc6c5cn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C67H46N3O.Ir/c1-2-12-50(13-3-1)51-32-34-52(35-33-51)61-43-55(65-44-67-62(45-70-65)60-16-6-7-19-66(60)71-67)36-37-59(61)58-15-5-4-14-57(58)56-41-48(22-20-46-24-28-53(29-25-46)63-17-8-10-38-68-63)40-49(42-56)23-21-47-26-30-54(31-27-47)64-18-9-11-39-69-64;/h1-19,24-28,30,32-35,37-45H,20-23H2;/q-3;+3
• InChIKey: USZIAHRMMYEEOP-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	16.41
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 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)?

The IUPAC name of 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+) (CID 165148359) is 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+).

What is the SMILES notation for 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)?

The canonical SMILES for 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+) is [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc5oc6ccccc6c5cn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.

What is the InChIKey of 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)?

The InChIKey is USZIAHRMMYEEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N3O.Ir/c1-2-12-50(13-3-1)51-32-34-52(35-33-51)61-43-55(65-44-67-62(45-70-65)60-16-6-7-19-66(60)71-67)36-37-59(61)58-15-5-4-14-57(58)56-41-48(22-20-46-24-28-53(29-25-46)63-17-8-10-38-68-63)40-49(42-56)23-21-47-26-30-54(31-27-47)64-18-9-11-39-69-64;/h1-19,24-28,30,32-35,37-45H,20-23H2;/q-3;+3.

What are the key properties of 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)?

3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+) has a molecular weight of 1101.34 g/mol, XLogP of 16.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+) is sourced from PubChem (CID 165148359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).