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

C71H46IrN5 — CID 153458524

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

iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine (PubChem CID 153458524) has the molecular formula C71H46IrN5 and a molecular weight of 1161.40 g/mol. Its IUPAC name is iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 153458524
• Molecular Formula: C71H46IrN5
• Molecular Weight: 1161.40 g/mol
• Exact Mass: 1161.34
• IUPAC Name: iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4nccn4-c4ccccc4)cc3)cc(-c3ccccc3-c3c[c-]c(-n4cccn4)cc3)c2)c(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1
• InChI: InChI=1S/C71H46N5.Ir/c1-3-16-50(17-4-1)51-27-29-54(30-28-51)69-49-56(70-26-13-14-41-72-70)37-40-68(69)67-25-12-11-24-66(67)59-47-57(46-58(48-59)65-23-10-8-21-63(65)53-35-38-61(39-36-53)76-44-15-42-74-76)64-22-9-7-20-62(64)52-31-33-55(34-32-52)71-73-43-45-75(71)60-18-5-2-6-19-60;/h1-33,35-36,38,40-49H;/q-3;+3
• InChIKey: YQDYYNDQDXNZGX-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.40
LogP ≤ 5	17.52
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 iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine (CID 153458524) is iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4nccn4-c4ccccc4)cc3)cc(-c3ccccc3-c3c[c-]c(-n4cccn4)cc3)c2)c(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1.

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

The InChIKey is YQDYYNDQDXNZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46N5.Ir/c1-3-16-50(17-4-1)51-27-29-54(30-28-51)69-49-56(70-26-13-14-41-72-70)37-40-68(69)67-25-12-11-24-66(67)59-47-57(46-58(48-59)65-23-10-8-21-63(65)53-35-38-61(39-36-53)76-44-15-42-74-76)64-22-9-7-20-62(64)52-31-33-55(34-32-52)71-73-43-45-75(71)60-18-5-2-6-19-60;/h1-33,35-36,38,40-49H;/q-3;+3.

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

iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine has a molecular weight of 1161.40 g/mol, XLogP of 17.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 153458524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).