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

C51H33IrN6 — CID 162483831

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

1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+) (PubChem CID 162483831) has the molecular formula C51H33IrN6 and a molecular weight of 922.08 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+).

Molecular Properties

• Compound Name: 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+)
• PubChem CID: 162483831
• Molecular Formula: C51H33IrN6
• Molecular Weight: 922.08 g/mol
• Exact Mass: 922.24
• IUPAC Name: 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-n4cccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-n4cccn4)cc3)c2)ccc1-n1cccn1
• InChI: InChI=1S/C51H33N6.Ir/c1-4-13-49(46(10-1)37-16-22-43(23-17-37)55-31-7-28-52-55)40-34-41(50-14-5-2-11-47(50)38-18-24-44(25-19-38)56-32-8-29-53-56)36-42(35-40)51-15-6-3-12-48(51)39-20-26-45(27-21-39)57-33-9-30-54-57;/h1-22,24,26,28-36H;/q-3;+3
• InChIKey: ZQKUHWHRTALAAV-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.08
LogP ≤ 5	11.64
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 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+)?

The IUPAC name of 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+) (CID 162483831) is 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+).

What is the SMILES notation for 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+)?

The canonical SMILES for 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+) is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-n4cccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-n4cccn4)cc3)c2)ccc1-n1cccn1.

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

The InChIKey is ZQKUHWHRTALAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N6.Ir/c1-4-13-49(46(10-1)37-16-22-43(23-17-37)55-31-7-28-52-55)40-34-41(50-14-5-2-11-47(50)38-18-24-44(25-19-38)56-32-8-29-53-56)36-42(35-40)51-15-6-3-12-48(51)39-20-26-45(27-21-39)57-33-9-30-54-57;/h1-22,24,26,28-36H;/q-3;+3.

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

1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+) has a molecular weight of 922.08 g/mol, XLogP of 11.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+) is sourced from PubChem (CID 162483831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).