tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole

C82H56Ir4N8O2S-4 — CID 162071244

About tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole

tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole (PubChem CID 162071244) has the molecular formula C82H56Ir4N8O2S-4 and a molecular weight of 1986.34 g/mol. Its IUPAC name is tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole
• PubChem CID: 162071244
• Molecular Formula: C82H56Ir4N8O2S-4
• Molecular Weight: 1986.34 g/mol
• Exact Mass: 1988.28
• IUPAC Name: tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole
• SMILES: Cn1c(-c2[c-]cccc2)nnc1-c1ccc(-c2ccccc2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)on1.[c-]1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)o1.[c-]1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)s1
• InChI: InChI=1S/C21H16N3.C21H14NO.C20H13N2O.C20H13N2S.4Ir/c1-24-20(18-10-6-3-7-11-18)22-23-21(24)19-14-12-17(13-15-19)16-8-4-2-5-9-16;1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-15-20(22-23-21)18-9-5-2-6-10-18;2*1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-22-21-19(23-20)17-9-5-2-6-10-17;;;;/h2-10,12-15H,1H3;1-9,11-15H;2*1-9,11-14H;;;;/q4*-1
• InChIKey: CHPBIZCQHPXPEC-UHFFFAOYSA-N
• XLogP: 20.29
• TPSA: 121.44 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.34
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole?

The IUPAC name of tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole (CID 162071244) is tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole.

What is the SMILES notation for tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole?

The canonical SMILES for tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole is Cn1c(-c2[c-]cccc2)nnc1-c1ccc(-c2ccccc2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)on1.[c-]1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)o1.[c-]1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)s1.

What is the InChIKey of tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole?

The InChIKey is CHPBIZCQHPXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N3.C21H14NO.C20H13N2O.C20H13N2S.4Ir/c1-24-20(18-10-6-3-7-11-18)22-23-21(24)19-14-12-17(13-15-19)16-8-4-2-5-9-16;1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-15-20(22-23-21)18-9-5-2-6-10-18;2*1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-22-21-19(23-20)17-9-5-2-6-10-17;;;;/h2-10,12-15H,1H3;1-9,11-15H;2*1-9,11-14H;;;;/q4*-1;;;;.

What are the key properties of tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole?

tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole has a molecular weight of 1986.34 g/mol, XLogP of 20.29, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(iridium);4-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-oxazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 162071244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).