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

C58H42IrN5 — CID 165148796

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

2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 165148796) has the molecular formula C58H42IrN5 and a molecular weight of 1001.23 g/mol. Its IUPAC name is 2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 165148796
• Molecular Formula: C58H42IrN5
• Molecular Weight: 1001.23 g/mol
• Exact Mass: 1001.31
• IUPAC Name: 2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-n3cncc3-c3c[c-]c(-c4ccccn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C58H42N5.Ir/c1-2-10-46(11-3-1)47-27-29-48(30-28-47)54-39-51(57-14-6-9-35-62-57)31-32-53(54)58-40-59-41-63(58)52-37-44(17-15-42-19-23-49(24-20-42)55-12-4-7-33-60-55)36-45(38-52)18-16-43-21-25-50(26-22-43)56-13-5-8-34-61-56;/h1-14,19-23,25,27-30,32-41H,15-18H2;/q-3;+3
• InChIKey: YPEWBZJMXHALHT-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.23
LogP ≤ 5	13.03
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 2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 165148796) is 2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-n3cncc3-c3c[c-]c(-c4ccccn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.

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

The InChIKey is YPEWBZJMXHALHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N5.Ir/c1-2-10-46(11-3-1)47-27-29-48(30-28-47)54-39-51(57-14-6-9-35-62-57)31-32-53(54)58-40-59-41-63(58)52-37-44(17-15-42-19-23-49(24-20-42)55-12-4-7-33-60-55)36-45(38-52)18-16-43-21-25-50(26-22-43)56-13-5-8-34-61-56;/h1-14,19-23,25,27-30,32-41H,15-18H2;/q-3;+3.

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

2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1001.23 g/mol, XLogP of 13.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]imidazol-4-yl]-3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 165148796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).