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

C71H44IrN5 — CID 153457930

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

5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-triphenylen-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) (PubChem CID 153457930) has the molecular formula C71H44IrN5 and a molecular weight of 1159.38 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-triphenylen-2-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-triphenylen-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
• PubChem CID: 153457930
• Molecular Formula: C71H44IrN5
• Molecular Weight: 1159.38 g/mol
• Exact Mass: 1159.32
• IUPAC Name: 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-triphenylen-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1
• InChI: InChI=1S/C71H44N5.Ir/c1-3-20-57(21-4-1)75-46-55(44-73-75)63-28-11-9-26-61(63)53-39-52(40-54(41-53)62-27-10-12-29-64(62)56-45-74-76(47-56)58-22-5-2-6-23-58)60-25-8-7-24-59(60)51-35-37-71(72-43-51)50-19-17-18-48(38-50)49-34-36-69-67-32-14-13-30-65(67)66-31-15-16-33-68(66)70(69)42-49;/h1-18,20,22,24-47H;/q-3;+3
• InChIKey: CMCVXVQTJMQAER-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.38
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-triphenylen-2-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-triphenylen-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) (CID 153457930) is 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-triphenylen-2-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-triphenylen-2-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-triphenylen-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) is [Ir+3].[c-]1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)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-triphenylen-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)?

The InChIKey is CMCVXVQTJMQAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N5.Ir/c1-3-20-57(21-4-1)75-46-55(44-73-75)63-28-11-9-26-61(63)53-39-52(40-54(41-53)62-27-10-12-29-64(62)56-45-74-76(47-56)58-22-5-2-6-23-58)60-25-8-7-24-59(60)51-35-37-71(72-43-51)50-19-17-18-48(38-50)49-34-36-69-67-32-14-13-30-65(67)66-31-15-16-33-68(66)70(69)42-49;/h1-18,20,22,24-47H;/q-3;+3.

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

5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-triphenylen-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) has a molecular weight of 1159.38 g/mol, XLogP of 17.65, 10 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-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-triphenylen-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) is sourced from PubChem (CID 153457930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).