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

C65H40IrN5O — CID 153458192

About 5-[2-[3,5-bis[2-(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-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) (PubChem CID 153458192) has the molecular formula C65H40IrN5O and a molecular weight of 1099.29 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(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-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
• PubChem CID: 153458192
• Molecular Formula: C65H40IrN5O
• Molecular Weight: 1099.29 g/mol
• Exact Mass: 1099.29
• IUPAC Name: 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1ccc(-c2ccc3c(c2)oc2ccccc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1
• InChI: InChI=1S/C65H40N5O.Ir/c1-3-18-53(19-4-1)69-42-51(40-67-69)59-26-11-9-24-57(59)49-35-48(36-50(37-49)58-25-10-12-27-60(58)52-41-68-70(43-52)54-20-5-2-6-21-54)56-23-8-7-22-55(56)47-31-33-63(66-39-47)46-17-15-16-44(34-46)45-30-32-62-61-28-13-14-29-64(61)71-65(62)38-45;/h1-16,18,20,22-43H;/q-3;+3
• InChIKey: UUBOBCUIONRGJZ-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.29
LogP ≤ 5	16.09
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-(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-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) (CID 153458192) is 5-[2-[3,5-bis[2-(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-(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-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) is [Ir+3].[c-]1ccc(-c2ccc3c(c2)oc2ccccc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1.

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

The InChIKey is UUBOBCUIONRGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N5O.Ir/c1-3-18-53(19-4-1)69-42-51(40-67-69)59-26-11-9-24-57(59)49-35-48(36-50(37-49)58-25-10-12-27-60(58)52-41-68-70(43-52)54-20-5-2-6-21-54)56-23-8-7-22-55(56)47-31-33-63(66-39-47)46-17-15-16-44(34-46)45-30-32-62-61-28-13-14-29-64(61)71-65(62)38-45;/h1-16,18,20,22-43H;/q-3;+3.

What are the key properties of 5-[2-[3,5-bis[2-(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-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) has a molecular weight of 1099.29 g/mol, XLogP of 16.09, 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-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+) is sourced from PubChem (CID 153458192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).