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

C65H38F4IrN5 — CID 153458156

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

5-[2-[3,5-bis[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 153458156) has the molecular formula C65H38F4IrN5 and a molecular weight of 1157.26 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-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[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 153458156
• Molecular Formula: C65H38F4IrN5
• Molecular Weight: 1157.26 g/mol
• Exact Mass: 1157.27
• IUPAC Name: 5-[2-[3,5-bis[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: Fc1c[c-]c(-n2cc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5[c-]ccc(-c6ccc(-c7ccccc7)cc6)c5)nc4)cc(-c4ccccc4-c4cnn(-c5[c-]cc(F)cc5F)c4)c3)cn2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C65H38F4N5.Ir/c66-53-26-29-64(61(68)35-53)73-40-51(38-71-73)59-19-8-6-17-57(59)49-32-48(33-50(34-49)58-18-7-9-20-60(58)52-39-72-74(41-52)65-30-27-54(67)36-62(65)69)56-16-5-4-15-55(56)47-25-28-63(70-37-47)46-14-10-13-45(31-46)44-23-21-43(22-24-44)42-11-2-1-3-12-42;/h1-13,15-28,31-41H;/q-3;+3
• InChIKey: YIBMBQJIFYBFRB-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.26
LogP ≤ 5	16.41
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[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-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[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 153458156) is 5-[2-[3,5-bis[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-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[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-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[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is Fc1c[c-]c(-n2cc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5[c-]ccc(-c6ccc(-c7ccccc7)cc6)c5)nc4)cc(-c4ccccc4-c4cnn(-c5[c-]cc(F)cc5F)c4)c3)cn2)c(F)c1.[Ir+3].

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

The InChIKey is YIBMBQJIFYBFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38F4N5.Ir/c66-53-26-29-64(61(68)35-53)73-40-51(38-71-73)59-19-8-6-17-57(59)49-32-48(33-50(34-49)58-18-7-9-20-60(58)52-39-72-74(41-52)65-30-27-54(67)36-62(65)69)56-16-5-4-15-55(56)47-25-28-63(70-37-47)46-14-10-13-45(31-46)44-23-21-43(22-24-44)42-11-2-1-3-12-42;/h1-13,15-28,31-41H;/q-3;+3.

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

5-[2-[3,5-bis[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1157.26 g/mol, XLogP of 16.41, 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[2-[1-(2,4-difluorobenzene-6-id-1-yl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 153458156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).