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

C44H32Br2Ir2N2-2 — CID 153295070

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

2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium) (PubChem CID 153295070) has the molecular formula C44H32Br2Ir2N2-2 and a molecular weight of 1133.00 g/mol. Its IUPAC name is 2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium).

Molecular Properties

• Compound Name: 2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium)
• PubChem CID: 153295070
• Molecular Formula: C44H32Br2Ir2N2-2
• Molecular Weight: 1133.00 g/mol
• Exact Mass: 1132.02
• IUPAC Name: 2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium)
• SMILES: Cc1c(C)c(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c(C)c(C)c1-c1ccccc1-c1ccc(-c2[c-]ccc(Br)c2)nc1.[Ir].[Ir]
• InChI: InChI=1S/C44H32Br2N2.2Ir/c1-27-29(3)44(39-17-8-6-15-36(39)37-21-19-32(25-40(37)46)41-18-9-10-23-47-41)30(4)28(2)43(27)38-16-7-5-14-35(38)33-20-22-42(48-26-33)31-12-11-13-34(45)24-31;;/h5-11,13-18,20-26H,1-4H3;;/q-2
• InChIKey: SBBVRHHPMIKCSG-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.00
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium) (CID 153295070) is 2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium).

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

The canonical SMILES for 2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium) is Cc1c(C)c(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c(C)c(C)c1-c1ccccc1-c1ccc(-c2[c-]ccc(Br)c2)nc1.[Ir].[Ir].

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

The InChIKey is SBBVRHHPMIKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32Br2N2.2Ir/c1-27-29(3)44(39-17-8-6-15-36(39)37-21-19-32(25-40(37)46)41-18-9-10-23-47-41)30(4)28(2)43(27)38-16-7-5-14-35(38)33-20-22-42(48-26-33)31-12-11-13-34(45)24-31;;/h5-11,13-18,20-26H,1-4H3;;/q-2;;.

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

2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium) has a molecular weight of 1133.00 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium) is sourced from PubChem (CID 153295070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).