iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide

C24H26BIrN11-2 — CID 59165300

About iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide

iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide (PubChem CID 59165300) has the molecular formula C24H26BIrN11-2 and a molecular weight of 671.58 g/mol. Its IUPAC name is iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide
• PubChem CID: 59165300
• Molecular Formula: C24H26BIrN11-2
• Molecular Weight: 671.58 g/mol
• Exact Mass: 672.21
• IUPAC Name: iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide
• SMILES: CCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir].c1cnn([B-](n2cccn2)(n2cccn2)[n+]2ccc[n-]2)c1
• InChI: InChI=1S/C12H12BN8.C12H14N3.Ir/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;/h1-12H;4-6,8H,3,7H2,1-2H3;/q2*-1
• InChIKey: LWXZQGSFEIREBW-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 102.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.58
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide?

The IUPAC name of iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide (CID 59165300) is iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide.

What is the SMILES notation for iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide?

The canonical SMILES for iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide is CCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir].c1cnn([B-](n2cccn2)(n2cccn2)[n+]2ccc[n-]2)c1.

What is the InChIKey of iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide?

The InChIKey is LWXZQGSFEIREBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN8.C12H14N3.Ir/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;/h1-12H;4-6,8H,3,7H2,1-2H3;/q2*-1;.

What are the key properties of iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide?

iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide has a molecular weight of 671.58 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole;pyrazol-2-ium-1-id-2-yl-tri(pyrazol-1-yl)boranuide is sourced from PubChem (CID 59165300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).