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

C56H35IrN4 — CID 153320031

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

2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+) (PubChem CID 153320031) has the molecular formula C56H35IrN4 and a molecular weight of 956.14 g/mol. Its IUPAC name is 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+).

Molecular Properties

• Compound Name: 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+)
• PubChem CID: 153320031
• Molecular Formula: C56H35IrN4
• Molecular Weight: 956.14 g/mol
• Exact Mass: 956.25
• IUPAC Name: 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cn3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C56H35N4.Ir/c1-3-15-49(47(13-1)39-22-26-41(27-23-39)53-19-7-10-32-57-53)44-35-45(50-16-4-2-14-48(50)40-24-28-42(29-25-40)54-20-8-11-33-58-54)37-46(36-44)51-17-5-6-18-52(51)56-31-30-43(38-60-56)55-21-9-12-34-59-55;/h1-26,28,31-38H;/q-3;+3
• InChIKey: JQEKLTJEDFSARM-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.14
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+) (CID 153320031) is 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+).

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

The canonical SMILES for 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+) is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cn3)c2)ccc1-c1ccccn1.

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

The InChIKey is JQEKLTJEDFSARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N4.Ir/c1-3-15-49(47(13-1)39-22-26-41(27-23-39)53-19-7-10-32-57-53)44-35-45(50-16-4-2-14-48(50)40-24-28-42(29-25-40)54-20-8-11-33-58-54)37-46(36-44)51-17-5-6-18-52(51)56-31-30-43(38-60-56)55-21-9-12-34-59-55;/h1-26,28,31-38H;/q-3;+3.

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

2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+) has a molecular weight of 956.14 g/mol, XLogP of 13.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+) is sourced from PubChem (CID 153320031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).