2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)

C64H50Ir2N2-2 — CID 153422727

About 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)

2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium) (PubChem CID 153422727) has the molecular formula C64H50Ir2N2-2 and a molecular weight of 1231.55 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium).

Molecular Properties

• Compound Name: 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)
• PubChem CID: 153422727
• Molecular Formula: C64H50Ir2N2-2
• Molecular Weight: 1231.55 g/mol
• Exact Mass: 1232.32
• IUPAC Name: 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)
• SMILES: Cc1cc(C)cc(-c2ccccc2-c2ccc(-c3[c-]cc(-c4cccc(-c5c[c-]c(-c6ccc(-c7ccccc7-c7cc(C)cc(C)c7)cn6)cc5)c4-c4cc(C)cc(C)c4)cc3)nc2)c1.[Ir].[Ir]
• InChI: InChI=1S/C64H50N2.2Ir/c1-41-30-42(2)34-53(33-41)58-14-9-7-12-56(58)51-26-28-62(65-39-51)49-22-18-47(19-23-49)60-16-11-17-61(64(60)55-37-45(5)32-46(6)38-55)48-20-24-50(25-21-48)63-29-27-52(40-66-63)57-13-8-10-15-59(57)54-35-43(3)31-44(4)36-54;;/h7-22,24,26-40H,1-6H3;;/q-2
• InChIKey: IFNKGXWNFIFKDW-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.55
LogP ≤ 5	16.93
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-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)?

The IUPAC name of 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium) (CID 153422727) is 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium).

What is the SMILES notation for 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)?

The canonical SMILES for 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium) is Cc1cc(C)cc(-c2ccccc2-c2ccc(-c3[c-]cc(-c4cccc(-c5c[c-]c(-c6ccc(-c7ccccc7-c7cc(C)cc(C)c7)cn6)cc5)c4-c4cc(C)cc(C)c4)cc3)nc2)c1.[Ir].[Ir].

What is the InChIKey of 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)?

The InChIKey is IFNKGXWNFIFKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N2.2Ir/c1-41-30-42(2)34-53(33-41)58-14-9-7-12-56(58)51-26-28-62(65-39-51)49-22-18-47(19-23-49)60-16-11-17-61(64(60)55-37-45(5)32-46(6)38-55)48-20-24-50(25-21-48)63-29-27-52(40-66-63)57-13-8-10-15-59(57)54-35-43(3)31-44(4)36-54;;/h7-22,24,26-40H,1-6H3;;/q-2;;.

What are the key properties of 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)?

2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium) has a molecular weight of 1231.55 g/mol, XLogP of 16.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium) is sourced from PubChem (CID 153422727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).