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

C49H33Br3IrN3 — CID 165148640

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

2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 165148640) has the molecular formula C49H33Br3IrN3 and a molecular weight of 1095.75 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 165148640
• Molecular Formula: C49H33Br3IrN3
• Molecular Weight: 1095.75 g/mol
• Exact Mass: 1092.99
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: Brc1cc(-c2ccccn2)[c-]cc1CCc1cc(CCc2c[c-]c(-c3ccccn3)cc2Br)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3]
• InChI: InChI=1S/C49H33Br3N3.Ir/c50-44-30-37(47-11-3-6-24-53-47)20-18-35(44)16-14-33-27-34(15-17-36-19-21-38(31-45(36)51)48-12-4-7-25-54-48)29-40(28-33)41-9-1-2-10-42(41)43-23-22-39(32-46(43)52)49-13-5-8-26-55-49;/h1-13,18-19,23-32H,14-17H2;/q-3;+3
• InChIKey: IIJUGTKQZYWLQL-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.75
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+) (CID 165148640) is 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+) is Brc1cc(-c2ccccn2)[c-]cc1CCc1cc(CCc2c[c-]c(-c3ccccn3)cc2Br)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3].

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

The InChIKey is IIJUGTKQZYWLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33Br3N3.Ir/c50-44-30-37(47-11-3-6-24-53-47)20-18-35(44)16-14-33-27-34(15-17-36-19-21-38(31-45(36)51)48-12-4-7-25-54-48)29-40(28-33)41-9-1-2-10-42(41)43-23-22-39(32-46(43)52)49-13-5-8-26-55-49;/h1-13,18-19,23-32H,14-17H2;/q-3;+3.

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

2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1095.75 g/mol, XLogP of 13.46, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 165148640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).