5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)

C67H44IrN5O — CID 153458066

About 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)

5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) (PubChem CID 153458066) has the molecular formula C67H44IrN5O and a molecular weight of 1127.34 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
• PubChem CID: 153458066
• Molecular Formula: C67H44IrN5O
• Molecular Weight: 1127.34 g/mol
• Exact Mass: 1127.32
• IUPAC Name: 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
• SMILES: Cc1c(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc6c(c5)oc5ccccc56)c4)nc3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3C)c2)cnn1-c1[c-]cccc1.[Ir+3]
• InChI: InChI=1S/C67H44N5O.Ir/c1-44-63(42-69-71(44)53-20-5-3-6-21-53)59-28-13-11-26-57(59)51-37-50(38-52(39-51)58-27-12-14-29-60(58)64-43-70-72(45(64)2)54-22-7-4-8-23-54)56-25-10-9-24-55(56)49-33-35-65(68-41-49)48-19-17-18-46(36-48)47-32-34-62-61-30-15-16-31-66(61)73-67(62)40-47;/h3-18,20,22,24-43H,1-2H3;/q-3;+3
• InChIKey: RVOHYUMPLQEWIO-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.34
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) (CID 153458066) is 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) is Cc1c(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc6c(c5)oc5ccccc56)c4)nc3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3C)c2)cnn1-c1[c-]cccc1.[Ir+3].

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

The InChIKey is RVOHYUMPLQEWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44N5O.Ir/c1-44-63(42-69-71(44)53-20-5-3-6-21-53)59-28-13-11-26-57(59)51-37-50(38-52(39-51)58-27-12-14-29-60(58)64-43-70-72(45(64)2)54-22-7-4-8-23-54)56-25-10-9-24-55(56)49-33-35-65(68-41-49)48-19-17-18-46(36-48)47-32-34-62-61-30-15-16-31-66(61)73-67(62)40-47;/h3-18,20,22,24-43H,1-2H3;/q-3;+3.

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

5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) has a molecular weight of 1127.34 g/mol, XLogP of 16.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) is sourced from PubChem (CID 153458066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).