3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid

C109H87F6Ir5N20O2-5 — CID 158833411

About 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid

3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid (PubChem CID 158833411) has the molecular formula C109H87F6Ir5N20O2-5 and a molecular weight of 2784.11 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid
• PubChem CID: 158833411
• Molecular Formula: C109H87F6Ir5N20O2-5
• Molecular Weight: 2784.11 g/mol
• Exact Mass: 2786.54
• IUPAC Name: 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid
• SMILES: CC(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1nnc(-c2[c-]cc(F)cc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)n1-c1ccccc1.Cc1nnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C24H20N3.C16H12F2N3.C15H11FN3.C15H12N3.C9H7F3N4.C6H5NO2.5Ir/c1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-22-20(15-17)19-11-7-8-12-21(19)24(22,2)3;1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-20-19-11-7-8-12-21(19)24(2,3)22(20)15-17;1-16(17,18)15-20-19-14(12-8-4-2-5-9-12)21(15)13-10-6-3-7-11-13;1-11-17-18-15(12-7-9-13(16)10-8-12)19(11)14-5-3-2-4-6-14;1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;8-6(9)5-3-1-2-4-7-5;;;;;/h2*4-12,14-15H,1-3H3;2-8,10-11H,1H3;2-7,9-10H,1H3;2-8,10-11H,1H3;2-5H,1H3;1-4H,(H,8,9);;;;;/q5*-1
• InChIKey: IQRWRYDNMWGCSV-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 247.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2784.11
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid?

The IUPAC name of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid (CID 158833411) is 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid.

What is the SMILES notation for 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid?

The canonical SMILES for 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid is CC(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1nnc(-c2[c-]cc(F)cc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)n1-c1ccccc1.Cc1nnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid?

The InChIKey is IQRWRYDNMWGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20N3.C16H12F2N3.C15H11FN3.C15H12N3.C9H7F3N4.C6H5NO2.5Ir/c1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-22-20(15-17)19-11-7-8-12-21(19)24(22,2)3;1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-20-19-11-7-8-12-21(19)24(2,3)22(20)15-17;1-16(17,18)15-20-19-14(12-8-4-2-5-9-12)21(15)13-10-6-3-7-11-13;1-11-17-18-15(12-7-9-13(16)10-8-12)19(11)14-5-3-2-4-6-14;1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;8-6(9)5-3-1-2-4-7-5;;;;;/h2*4-12,14-15H,1-3H3;2-8,10-11H,1H3;2-7,9-10H,1H3;2-8,10-11H,1H3;2-5H,1H3;1-4H,(H,8,9);;;;;/q5*-1;;;;;;;.

What are the key properties of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid?

3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid has a molecular weight of 2784.11 g/mol, XLogP of 22.48, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;pyridine-2-carboxylic acid is sourced from PubChem (CID 158833411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).