5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

C65H40F2IrN5 — CID 153458174

About 5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 153458174) has the molecular formula C65H40F2IrN5 and a molecular weight of 1121.28 g/mol. Its IUPAC name is 5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 153458174
• Molecular Formula: C65H40F2IrN5
• Molecular Weight: 1121.28 g/mol
• Exact Mass: 1121.29
• IUPAC Name: 5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: Fc1ccc(-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc(-c6ccccc6)cc5)c4)nc3)cc(-c3ccc(F)cc3-c3cnn(-c4[c-]cccc4)c3)c2)c(-c2cnn(-c3[c-]cccc3)c2)c1.[Ir+3]
• InChI: InChI=1S/C65H40F2N5.Ir/c66-55-28-30-61(63(37-55)53-40-69-71(42-53)57-17-6-2-7-18-57)51-34-50(35-52(36-51)62-31-29-56(67)38-64(62)54-41-70-72(43-54)58-19-8-3-9-20-58)60-22-11-10-21-59(60)49-27-32-65(68-39-49)48-16-12-15-47(33-48)46-25-23-45(24-26-46)44-13-4-1-5-14-44;/h1-15,17,19,21-43H;/q-3;+3
• InChIKey: DHJORHDLCSKARB-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.28
LogP ≤ 5	16.13
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-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 153458174) is 5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is Fc1ccc(-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc(-c6ccccc6)cc5)c4)nc3)cc(-c3ccc(F)cc3-c3cnn(-c4[c-]cccc4)c3)c2)c(-c2cnn(-c3[c-]cccc3)c2)c1.[Ir+3].

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

The InChIKey is DHJORHDLCSKARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40F2N5.Ir/c66-55-28-30-61(63(37-55)53-40-69-71(42-53)57-17-6-2-7-18-57)51-34-50(35-52(36-51)62-31-29-56(67)38-64(62)54-41-70-72(43-54)58-19-8-3-9-20-58)60-22-11-10-21-59(60)49-27-32-65(68-39-49)48-16-12-15-47(33-48)46-25-23-45(24-26-46)44-13-4-1-5-14-44;/h1-15,17,19,21-43H;/q-3;+3.

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

5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1121.28 g/mol, XLogP of 16.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[4-fluoro-2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 153458174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).