4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine

C56H47IrN4 — CID 171438607

About 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine

4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine (PubChem CID 171438607) has the molecular formula C56H47IrN4 and a molecular weight of 968.24 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine.

Molecular Properties

• Compound Name: 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine
• PubChem CID: 171438607
• Molecular Formula: C56H47IrN4
• Molecular Weight: 968.24 g/mol
• Exact Mass: 968.34
• IUPAC Name: 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cccc2)c1.Cn1ccnc1-c1[c-]cc(CCc2cccc(CCc3ccc(-c4[c-]cccc4)nc3)c2)cc1.[Ir+3]
• InChI: InChI=1S/C31H27N3.C25H20N.Ir/c1-34-21-20-32-31(34)29-17-14-24(15-18-29)10-11-25-6-5-7-26(22-25)12-13-27-16-19-30(33-23-27)28-8-3-2-4-9-28;1-18-15-23(20-9-5-3-6-10-20)16-19(2)25(18)22-13-14-26-24(17-22)21-11-7-4-8-12-21;/h2-8,14-17,19-23H,10-13H2,1H3;3-11,13-17H,1-2H3;/q-2;-1;+3
• InChIKey: ZGMWBKCFGIIJGB-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.24
LogP ≤ 5	12.82
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 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine?

The IUPAC name of 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine (CID 171438607) is 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine.

What is the SMILES notation for 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine?

The canonical SMILES for 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine is Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cccc2)c1.Cn1ccnc1-c1[c-]cc(CCc2cccc(CCc3ccc(-c4[c-]cccc4)nc3)c2)cc1.[Ir+3].

What is the InChIKey of 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine?

The InChIKey is ZGMWBKCFGIIJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3.C25H20N.Ir/c1-34-21-20-32-31(34)29-17-14-24(15-18-29)10-11-25-6-5-7-26(22-25)12-13-27-16-19-30(33-23-27)28-8-3-2-4-9-28;1-18-15-23(20-9-5-3-6-10-20)16-19(2)25(18)22-13-14-26-24(17-22)21-11-7-4-8-12-21;/h2-8,14-17,19-23H,10-13H2,1H3;3-11,13-17H,1-2H3;/q-2;-1;+3.

What are the key properties of 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine?

4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine has a molecular weight of 968.24 g/mol, XLogP of 12.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);5-[2-[3-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]ethyl]-2-phenylpyridine is sourced from PubChem (CID 171438607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).