benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium

C64H43IrN3O2-2 — CID 167362970

About benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium

benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium (PubChem CID 167362970) has the molecular formula C64H43IrN3O2-2 and a molecular weight of 1078.28 g/mol. Its IUPAC name is benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium.

Molecular Properties

• Compound Name: benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium
• PubChem CID: 167362970
• Molecular Formula: C64H43IrN3O2-2
• Molecular Weight: 1078.28 g/mol
• Exact Mass: 1078.30
• IUPAC Name: benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium
• SMILES: O=C(O)c1[c-]cccc1.[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2-c2cc(-c3ccccc3-c3cccnc3)cc(-c3ccccc3-c3cccnc3)c2)cn1
• InChI: InChI=1S/C57H38N3.C7H5O2.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;8-7(9)6-4-2-1-3-5-6;/h1-17,19-39H;1-4H,(H,8,9);/q2*-1
• InChIKey: DOYMMNWUKLYUCU-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.28
LogP ≤ 5	15.86
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 benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium?

The IUPAC name of benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium (CID 167362970) is benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium.

What is the SMILES notation for benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium?

The canonical SMILES for benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium is O=C(O)c1[c-]cccc1.[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2-c2cc(-c3ccccc3-c3cccnc3)cc(-c3ccccc3-c3cccnc3)c2)cn1.

What is the InChIKey of benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium?

The InChIKey is DOYMMNWUKLYUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N3.C7H5O2.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;8-7(9)6-4-2-1-3-5-6;/h1-17,19-39H;1-4H,(H,8,9);/q2*-1;.

What are the key properties of benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium?

benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium has a molecular weight of 1078.28 g/mol, XLogP of 15.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium is sourced from PubChem (CID 167362970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).