2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

C57H41IrN6 — CID 165148948

About 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 165148948) has the molecular formula C57H41IrN6 and a molecular weight of 1002.21 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 165148948
• Molecular Formula: C57H41IrN6
• Molecular Weight: 1002.21 g/mol
• Exact Mass: 1002.30
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-n3ncnc3-c3c[c-]c(-c4ccccn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C57H41N6.Ir/c1-2-10-45(11-3-1)46-27-29-47(30-28-46)53-39-50(56-14-6-9-35-60-56)31-32-52(53)57-61-40-62-63(57)51-37-43(17-15-41-19-23-48(24-20-41)54-12-4-7-33-58-54)36-44(38-51)18-16-42-21-25-49(26-22-42)55-13-5-8-34-59-55;/h1-14,19-23,25,27-30,32-40H,15-18H2;/q-3;+3
• InChIKey: QPECIKPCIRIIIR-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.21
LogP ≤ 5	12.42
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 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 165148948) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-n3ncnc3-c3c[c-]c(-c4ccccn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.

What is the InChIKey of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The InChIKey is QPECIKPCIRIIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N6.Ir/c1-2-10-45(11-3-1)46-27-29-47(30-28-46)53-39-50(56-14-6-9-35-60-56)31-32-52(53)57-61-40-62-63(57)51-37-43(17-15-41-19-23-48(24-20-41)54-12-4-7-33-58-54)36-44(38-51)18-16-42-21-25-49(26-22-42)55-13-5-8-34-59-55;/h1-14,19-23,25,27-30,32-40H,15-18H2;/q-3;+3.

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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1002.21 g/mol, XLogP of 12.42, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-1,2,4-triazol-3-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 165148948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).