5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)

C59H42IrN5 — CID 165148568

About 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)

5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+) (PubChem CID 165148568) has the molecular formula C59H42IrN5 and a molecular weight of 1013.24 g/mol. Its IUPAC name is 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+).

Molecular Properties

• Compound Name: 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
• PubChem CID: 165148568
• Molecular Formula: C59H42IrN5
• Molecular Weight: 1013.24 g/mol
• Exact Mass: 1013.31
• IUPAC Name: 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
• SMILES: [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3cnc(-c4ccccc4)nc3)c2)cn1
• InChI: InChI=1S/C59H42N5.Ir/c1-5-15-46(16-6-1)56-31-29-42(37-60-56)25-27-44-33-45(28-26-43-30-32-57(61-38-43)47-17-7-2-8-18-47)35-50(34-44)52-23-13-14-24-53(52)55-41-62-58(48-19-9-3-10-20-48)36-54(55)51-39-63-59(64-40-51)49-21-11-4-12-22-49;/h1-15,17,19,21-24,29-41H,25-28H2;/q-3;+3
• InChIKey: STZDHDKFUMVOIF-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.24
LogP ≤ 5	13.30
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 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)?

The IUPAC name of 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+) (CID 165148568) is 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+).

What is the SMILES notation for 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)?

The canonical SMILES for 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+) is [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3cnc(-c4ccccc4)nc3)c2)cn1.

What is the InChIKey of 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)?

The InChIKey is STZDHDKFUMVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N5.Ir/c1-5-15-46(16-6-1)56-31-29-42(37-60-56)25-27-44-33-45(28-26-43-30-32-57(61-38-43)47-17-7-2-8-18-47)35-50(34-44)52-23-13-14-24-53(52)55-41-62-58(48-19-9-3-10-20-48)36-54(55)51-39-63-59(64-40-51)49-21-11-4-12-22-49;/h1-15,17,19,21-24,29-41H,25-28H2;/q-3;+3.

What are the key properties of 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)?

5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+) has a molecular weight of 1013.24 g/mol, XLogP of 13.30, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+) is sourced from PubChem (CID 165148568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).