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

C52H36Ir2N4-2 — CID 153422850

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

2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium) (PubChem CID 153422850) has the molecular formula C52H36Ir2N4-2 and a molecular weight of 1101.32 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium).

Molecular Properties

• Compound Name: 2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium)
• PubChem CID: 153422850
• Molecular Formula: C52H36Ir2N4-2
• Molecular Weight: 1101.32 g/mol
• Exact Mass: 1102.22
• IUPAC Name: 2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium)
• SMILES: Cc1cc(C)cc(-c2c(-c3c[c-]c(-c4nc5ccccc5n4-c4ccccc4)cc3)cccc2-c2c[c-]c(-c3nc4ccccc4n3-c3ccccc3)cc2)c1.[Ir].[Ir]
• InChI: InChI=1S/C52H36N4.2Ir/c1-35-32-36(2)34-41(33-35)50-44(37-24-28-39(29-25-37)51-53-46-20-9-11-22-48(46)55(51)42-14-5-3-6-15-42)18-13-19-45(50)38-26-30-40(31-27-38)52-54-47-21-10-12-23-49(47)56(52)43-16-7-4-8-17-43;;/h3-28,30,32-34H,1-2H3;;/q-2
• InChIKey: JPZRNKMAZNCREY-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.32
LogP ≤ 5	12.91
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-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium)?

The IUPAC name of 2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium) (CID 153422850) is 2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium).

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

The canonical SMILES for 2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium) is Cc1cc(C)cc(-c2c(-c3c[c-]c(-c4nc5ccccc5n4-c4ccccc4)cc3)cccc2-c2c[c-]c(-c3nc4ccccc4n3-c3ccccc3)cc2)c1.[Ir].[Ir].

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

The InChIKey is JPZRNKMAZNCREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4.2Ir/c1-35-32-36(2)34-41(33-35)50-44(37-24-28-39(29-25-37)51-53-46-20-9-11-22-48(46)55(51)42-14-5-3-6-15-42)18-13-19-45(50)38-26-30-40(31-27-38)52-54-47-21-10-12-23-49(47)56(52)43-16-7-4-8-17-43;;/h3-28,30,32-34H,1-2H3;;/q-2;;.

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

2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium) has a molecular weight of 1101.32 g/mol, XLogP of 12.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,5-dimethylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium) is sourced from PubChem (CID 153422850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).