pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid

C109H115Ir5N18O10-5 — CID 159851812

About pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid

pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid (PubChem CID 159851812) has the molecular formula C109H115Ir5N18O10-5 and a molecular weight of 2798.32 g/mol. Its IUPAC name is pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid
• PubChem CID: 159851812
• Molecular Formula: C109H115Ir5N18O10-5
• Molecular Weight: 2798.32 g/mol
• Exact Mass: 2800.72
• IUPAC Name: pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cn1c(-c2[c-]cccc2)nnc1-c1ccccc1.Cn1c(-c2[c-]cccc2)nnc1-c1ccccc1.Cn1c(-c2[c-]cccc2)nnc1-c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1cccnc1.[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccncc1
• InChI: InChI=1S/2C19H13N4.3C15H12N3.C6H5NO2.4C5H12O2.5Ir/c1-3-8-15(9-4-1)18-21-22-19(16-10-5-2-6-11-16)23(18)17-12-7-13-20-14-17;1-3-7-15(8-4-1)18-21-22-19(16-9-5-2-6-10-16)23(18)17-11-13-20-14-12-17;3*1-18-14(12-8-4-2-5-9-12)16-17-15(18)13-10-6-3-7-11-13;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;/h1-10,12-14H;1-9,11-14H;3*2-10H,1H3;1-4H,(H,8,9);4*4-7H,3H2,1-2H3;;;;;/q5*-1
• InChIKey: ZOJAQMZTZJDNOZ-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 391.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2798.32
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid?

The IUPAC name of pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid (CID 159851812) is pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid.

What is the SMILES notation for pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid?

The canonical SMILES for pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cn1c(-c2[c-]cccc2)nnc1-c1ccccc1.Cn1c(-c2[c-]cccc2)nnc1-c1ccccc1.Cn1c(-c2[c-]cccc2)nnc1-c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1cccnc1.[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccncc1.

What is the InChIKey of pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid?

The InChIKey is ZOJAQMZTZJDNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H13N4.3C15H12N3.C6H5NO2.4C5H12O2.5Ir/c1-3-8-15(9-4-1)18-21-22-19(16-10-5-2-6-11-16)23(18)17-12-7-13-20-14-17;1-3-7-15(8-4-1)18-21-22-19(16-9-5-2-6-10-16)23(18)17-11-13-20-14-12-17;3*1-18-14(12-8-4-2-5-9-12)16-17-15(18)13-10-6-3-7-11-13;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;/h1-10,12-14H;1-9,11-14H;3*2-10H,1H3;1-4H,(H,8,9);4*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid?

pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid has a molecular weight of 2798.32 g/mol, XLogP of 17.76, 21 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(iridium);tris(4-methyl-5-phenyl-3-phenyl-1,2,4-triazole);tetrakis(pentane-2,4-diol);3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 159851812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).