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

C96H55Br4Ir2N6-4 — CID 153434740

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

5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+) (PubChem CID 153434740) has the molecular formula C96H55Br4Ir2N6-4 and a molecular weight of 1996.59 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+)
• PubChem CID: 153434740
• Molecular Formula: C96H55Br4Ir2N6-4
• Molecular Weight: 1996.59 g/mol
• Exact Mass: 1993.05
• IUPAC Name: 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+)
• SMILES: Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccc[c-]c2-c2c[c-]c(-c3[c-]cccn3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cccc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3].[Ir]
• InChI: InChI=1S/C56H31Br2N4.C40H24Br2N2.2Ir/c57-51-34-37(53-19-7-10-28-59-53)22-25-49(51)47-17-5-3-15-45(47)41-31-40(44-14-2-1-13-43(44)39-24-27-56(62-36-39)55-21-9-12-30-61-55)32-42(33-41)46-16-4-6-18-48(46)50-26-23-38(35-52(50)58)54-20-8-11-29-60-54;41-37-25-29(39-16-5-7-22-43-39)18-20-35(37)33-14-3-1-12-31(33)27-10-9-11-28(24-27)32-13-2-4-15-34(32)36-21-19-30(26-38(36)42)40-17-6-8-23-44-40;;/h1-12,14-20,24-26,28-36H;1-17,20-26H;;/q-5;-2;;+3
• InChIKey: ISINJBCUTMTXSQ-UHFFFAOYSA-N
• XLogP: 26.39
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1996.59
LogP ≤ 5	26.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+) (CID 153434740) is 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+) is Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccc[c-]c2-c2c[c-]c(-c3[c-]cccn3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cccc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3].[Ir].

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

The InChIKey is ISINJBCUTMTXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31Br2N4.C40H24Br2N2.2Ir/c57-51-34-37(53-19-7-10-28-59-53)22-25-49(51)47-17-5-3-15-45(47)41-31-40(44-14-2-1-13-43(44)39-24-27-56(62-36-39)55-21-9-12-30-61-55)32-42(33-41)46-16-4-6-18-48(46)50-26-23-38(35-52(50)58)54-20-8-11-29-60-54;41-37-25-29(39-16-5-7-22-43-39)18-20-35(37)33-14-3-1-12-31(33)27-10-9-11-28(24-27)32-13-2-4-15-34(32)36-21-19-30(26-38(36)42)40-17-6-8-23-44-40;;/h1-12,14-20,24-26,28-36H;1-17,20-26H;;/q-5;-2;;+3.

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

5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+) has a molecular weight of 1996.59 g/mol, XLogP of 26.39, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;iridium(3+) is sourced from PubChem (CID 153434740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).