5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium

C69H53IrN3O2-2 — CID 167362980

About 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium

5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium (PubChem CID 167362980) has the molecular formula C69H53IrN3O2-2 and a molecular weight of 1148.42 g/mol. Its IUPAC name is 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium
• PubChem CID: 167362980
• Molecular Formula: C69H53IrN3O2-2
• Molecular Weight: 1148.42 g/mol
• Exact Mass: 1148.38
• IUPAC Name: 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium
• SMILES: CC(C)(C)Cc1cc[c-]c(C(=O)O)c1.[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2-c2cc(-c3ccccc3-c3cccnc3)cc(-c3ccccc3-c3cccnc3)c2)cn1
• InChI: InChI=1S/C57H38N3.C12H15O2.Ir/c1-3-15-40(16-4-1)41-27-29-42(30-28-41)55-36-57(43-17-5-2-6-18-43)60-39-56(55)54-26-12-11-25-53(54)48-34-46(51-23-9-7-21-49(51)44-19-13-31-58-37-44)33-47(35-48)52-24-10-8-22-50(52)45-20-14-32-59-38-45;1-12(2,3)8-9-5-4-6-10(7-9)11(13)14;/h1-17,19-39H;4-5,7H,8H2,1-3H3,(H,13,14);/q2*-1
• InChIKey: ZIUPMQLILJVRQE-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.42
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium?

The IUPAC name of 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium (CID 167362980) is 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium.

What is the SMILES notation for 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium?

The canonical SMILES for 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium is CC(C)(C)Cc1cc[c-]c(C(=O)O)c1.[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2-c2cc(-c3ccccc3-c3cccnc3)cc(-c3ccccc3-c3cccnc3)c2)cn1.

What is the InChIKey of 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium?

The InChIKey is ZIUPMQLILJVRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N3.C12H15O2.Ir/c1-3-15-40(16-4-1)41-27-29-42(30-28-41)55-36-57(43-17-5-2-6-18-43)60-39-56(55)54-26-12-11-25-53(54)48-34-46(51-23-9-7-21-49(51)44-19-13-31-58-37-44)33-47(35-48)52-24-10-8-22-50(52)45-20-14-32-59-38-45;1-12(2,3)8-9-5-4-6-10(7-9)11(13)14;/h1-17,19-39H;4-5,7H,8H2,1-3H3,(H,13,14);/q2*-1;.

What are the key properties of 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium?

5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium has a molecular weight of 1148.42 g/mol, XLogP of 17.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;3-(2,2-dimethylpropyl)benzene-6-ide-1-carboxylic acid;iridium is sourced from PubChem (CID 167362980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).