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

C102H58Br4Ir2N6 — CID 153448924

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

5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+)) (PubChem CID 153448924) has the molecular formula C102H58Br4Ir2N6 and a molecular weight of 2071.68 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+)).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+))
• PubChem CID: 153448924
• Molecular Formula: C102H58Br4Ir2N6
• Molecular Weight: 2071.68 g/mol
• Exact Mass: 2068.07
• IUPAC Name: 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+))
• SMILES: Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5Br)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5Br)c4)cn3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C102H58Br4N6.2Ir/c103-93-59-65(97-33-13-17-49-107-97)37-43-89(93)85-29-9-5-25-81(85)73-53-71(54-74(57-73)82-26-6-10-30-86(82)90-44-38-66(60-94(90)104)98-34-14-18-50-108-98)79-23-3-1-21-77(79)69-41-47-101(111-63-69)102-48-42-70(64-112-102)78-22-2-4-24-80(78)72-55-75(83-27-7-11-31-87(83)91-45-39-67(61-95(91)105)99-35-15-19-51-109-99)58-76(56-72)84-28-8-12-32-88(84)92-46-40-68(62-96(92)106)100-36-16-20-52-110-100;;/h1-36,41-46,49-64H;;/q-6;2*+3
• InChIKey: GFPHZALHNAYMIW-UHFFFAOYSA-N
• XLogP: 28.24
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2071.68
LogP ≤ 5	28.24
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]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+))?

The IUPAC name of 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+)) (CID 153448924) is 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(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]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+))?

The canonical SMILES for 5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+)) is Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5Br)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5Br)c4)cn3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3].[Ir+3].

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

The InChIKey is GFPHZALHNAYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H58Br4N6.2Ir/c103-93-59-65(97-33-13-17-49-107-97)37-43-89(93)85-29-9-5-25-81(85)73-53-71(54-74(57-73)82-26-6-10-30-86(82)90-44-38-66(60-94(90)104)98-34-14-18-50-108-98)79-23-3-1-21-77(79)69-41-47-101(111-63-69)102-48-42-70(64-112-102)78-22-2-4-24-80(78)72-55-75(83-27-7-11-31-87(83)91-45-39-67(61-95(91)105)99-35-15-19-51-109-99)58-76(56-72)84-28-8-12-32-88(84)92-46-40-68(62-96(92)106)100-36-16-20-52-110-100;;/h1-36,41-46,49-64H;;/q-6;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]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+))?

5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+)) has a molecular weight of 2071.68 g/mol, XLogP of 28.24, 17 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]phenyl]-2-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-ide;bis(iridium(3+)) is sourced from PubChem (CID 153448924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).