bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid

C102H91F8Ir4N13O8-4 — CID 158508710

About bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid

bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid (PubChem CID 158508710) has the molecular formula C102H91F8Ir4N13O8-4 and a molecular weight of 2547.78 g/mol. Its IUPAC name is bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid
• PubChem CID: 158508710
• Molecular Formula: C102H91F8Ir4N13O8-4
• Molecular Weight: 2547.78 g/mol
• Exact Mass: 2549.55
• IUPAC Name: bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.FC(F)(F)c1cccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)c1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1.Fc1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H13F3N3.2C20H12F2N3.C20H13FN3.C6H5NO2.3C5H12O2.4Ir/c22-21(23,24)17-12-7-13-18(14-17)27-19(15-8-3-1-4-9-15)25-26-20(27)16-10-5-2-6-11-16;2*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;21-17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)22-23-20(24)16-9-5-2-6-10-16;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;/h1-10,12-14H;2*1-8,10-13H;1-9,11-14H;1-4H,(H,8,9);3*4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: HUBQHHLUHQHMPB-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 294.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2547.78
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	7
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 bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid?

The IUPAC name of bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid (CID 158508710) is bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid.

What is the SMILES notation for bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid?

The canonical SMILES for bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.FC(F)(F)c1cccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)c1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1.Fc1c[c-]c(-c2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1.Fc1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid?

The InChIKey is HUBQHHLUHQHMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N3.2C20H12F2N3.C20H13FN3.C6H5NO2.3C5H12O2.4Ir/c22-21(23,24)17-12-7-13-18(14-17)27-19(15-8-3-1-4-9-15)25-26-20(27)16-10-5-2-6-11-16;2*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;21-17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)22-23-20(24)16-9-5-2-6-10-16;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;/h1-10,12-14H;2*1-8,10-13H;1-9,11-14H;1-4H,(H,8,9);3*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid?

bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid has a molecular weight of 2547.78 g/mol, XLogP of 20.50, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole);4-(4-fluorophenyl)-5-phenyl-3-phenyl-1,2,4-triazole;tetrakis(iridium);tris(pentane-2,4-diol);5-phenyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 158508710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).