3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene

C105H88F13Ir4N15O6-3 — CID 159348324

About 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene

3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene (PubChem CID 159348324) has the molecular formula C105H88F13Ir4N15O6-3 and a molecular weight of 2671.80 g/mol. Its IUPAC name is 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene.

Molecular Properties

• Compound Name: 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
• PubChem CID: 159348324
• Molecular Formula: C105H88F13Ir4N15O6-3
• Molecular Weight: 2671.80 g/mol
• Exact Mass: 2673.54
• IUPAC Name: 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(-n2c(-c3[c-]cc(F)cc3)nnc2-c2ccc(F)cc2)cc1.FC(F)(F)c1n[n-]c(-c2[c-]cccc2)n1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)cc1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2cccc(F)c2)cc1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1.[Ir+3].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H14F2N3.2C20H11F3N3.C20H12F2N3.C9H4F3N3.3C5H12O2.4Ir/c1-14-2-12-19(13-3-14)26-20(15-4-8-17(22)9-5-15)24-25-21(26)16-6-10-18(23)11-7-16;21-15-5-1-13(2-6-15)19-24-25-20(14-3-7-16(22)8-4-14)26(19)18-11-9-17(23)10-12-18;21-15-8-4-13(5-9-15)19-24-25-20(14-6-10-16(22)11-7-14)26(19)18-3-1-2-17(23)12-18;21-16-10-6-14(7-11-16)19-23-24-20(15-8-12-17(22)13-9-15)25(19)18-4-2-1-3-5-18;10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6;3*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;1-3,5-12H;1-6,8-12H;1-8,10-13H;1-4H;3*4-7H,3H2,1-2H3;;;;/q4*-1;-2;;;;;;;+3
• InChIKey: LJYAQAFEUONBMN-UHFFFAOYSA-N
• XLogP: 21.63
• TPSA: 284.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2671.80
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene?

The IUPAC name of 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene (CID 159348324) is 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene.

What is the SMILES notation for 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene?

The canonical SMILES for 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(-n2c(-c3[c-]cc(F)cc3)nnc2-c2ccc(F)cc2)cc1.FC(F)(F)c1n[n-]c(-c2[c-]cccc2)n1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)cc1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2cccc(F)c2)cc1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1.[Ir+3].[Ir].[Ir].[Ir].

What is the InChIKey of 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene?

The InChIKey is LJYAQAFEUONBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N3.2C20H11F3N3.C20H12F2N3.C9H4F3N3.3C5H12O2.4Ir/c1-14-2-12-19(13-3-14)26-20(15-4-8-17(22)9-5-15)24-25-21(26)16-6-10-18(23)11-7-16;21-15-5-1-13(2-6-15)19-24-25-20(14-3-7-16(22)8-4-14)26(19)18-11-9-17(23)10-12-18;21-15-8-4-13(5-9-15)19-24-25-20(14-6-10-16(22)11-7-14)26(19)18-3-1-2-17(23)12-18;21-16-10-6-14(7-11-16)19-23-24-20(15-8-12-17(22)13-9-15)25(19)18-4-2-1-3-5-18;10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6;3*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;1-3,5-12H;1-6,8-12H;1-8,10-13H;1-4H;3*4-7H,3H2,1-2H3;;;;/q4*-1;-2;;;;;;;+3.

What are the key properties of 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene?

3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene has a molecular weight of 2671.80 g/mol, XLogP of 21.63, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene is sourced from PubChem (CID 159348324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).