bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)

C95H59F8Ir3N9-6 — CID 158028394

About bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)

bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) (PubChem CID 158028394) has the molecular formula C95H59F8Ir3N9-6 and a molecular weight of 2055.21 g/mol. Its IUPAC name is bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine).

Molecular Properties

• Compound Name: bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)
• PubChem CID: 158028394
• Molecular Formula: C95H59F8Ir3N9-6
• Molecular Weight: 2055.21 g/mol
• Exact Mass: 2056.37
• IUPAC Name: bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)
• SMILES: Fc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Fc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1
• InChI: InChI=1S/2C21H11F4N2.C20H13N2.3C11H8N.3Ir/c2*22-16-11-7-14(8-12-16)20-19(26-17-3-1-2-4-18(17)27-20)13-5-9-15(10-6-13)21(23,24)25;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*1-5,7-12H;1-11,13-14H;3*1-6,8-9H;;;/q6*-1
• InChIKey: UGMUUKKMOMKYKG-UHFFFAOYSA-N
• XLogP: 24.25
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2055.21
LogP ≤ 5	24.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)?

The IUPAC name of bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) (CID 158028394) is bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine).

What is the SMILES notation for bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)?

The canonical SMILES for bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) is Fc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Fc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.

What is the InChIKey of bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)?

The InChIKey is UGMUUKKMOMKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H11F4N2.C20H13N2.3C11H8N.3Ir/c2*22-16-11-7-14(8-12-16)20-19(26-17-3-1-2-4-18(17)27-20)13-5-9-15(10-6-13)21(23,24)25;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*1-5,7-12H;1-11,13-14H;3*1-6,8-9H;;;/q6*-1;;;.

What are the key properties of bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)?

bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) has a molecular weight of 2055.21 g/mol, XLogP of 24.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline);tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) is sourced from PubChem (CID 158028394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).