5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)

C67H45FIrN3O — CID 176729019

About 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) (PubChem CID 176729019) has the molecular formula C67H45FIrN3O and a molecular weight of 1119.33 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
• PubChem CID: 176729019
• Molecular Formula: C67H45FIrN3O
• Molecular Weight: 1119.33 g/mol
• Exact Mass: 1119.32
• IUPAC Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
• SMILES: Fc1ccc(-c2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2-c2ccc(-c3ccccc3)cc2)c(-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)c1.[Ir+3]
• InChI: InChI=1S/C67H45FN3O.Ir/c68-55-33-34-56(62-44-71-65(59-21-12-20-58-57-19-10-11-22-66(57)72-67(58)59)41-61(62)51-31-29-50(30-32-51)49-13-4-1-5-14-49)60(40-55)54-38-47(25-23-45-27-35-63(69-42-45)52-15-6-2-7-16-52)37-48(39-54)26-24-46-28-36-64(70-43-46)53-17-8-3-9-18-53;/h1-15,17,19-20,22,27-44H,23-26H2;/q-3;+3
• InChIKey: LDFZPDSEDTYHNY-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.33
LogP ≤ 5	16.55
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]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) (CID 176729019) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) is Fc1ccc(-c2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2-c2ccc(-c3ccccc3)cc2)c(-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)c1.[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?

The InChIKey is LDFZPDSEDTYHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45FN3O.Ir/c68-55-33-34-56(62-44-71-65(59-21-12-20-58-57-19-10-11-22-66(57)72-67(58)59)41-61(62)51-31-29-50(30-32-51)49-13-4-1-5-14-49)60(40-55)54-38-47(25-23-45-27-35-63(69-42-45)52-15-6-2-7-16-52)37-48(39-54)26-24-46-28-36-64(70-43-46)53-17-8-3-9-18-53;/h1-15,17,19-20,22,27-44H,23-26H2;/q-3;+3.

What are the key properties of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) has a molecular weight of 1119.33 g/mol, XLogP of 16.55, 13 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]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 176729019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).