iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C23H16F3IrN7-2 — CID 58426408

About iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58426408) has the molecular formula C23H16F3IrN7-2 and a molecular weight of 639.64 g/mol. Its IUPAC name is iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58426408
• Molecular Formula: C23H16F3IrN7-2
• Molecular Weight: 639.64 g/mol
• Exact Mass: 640.11
• IUPAC Name: iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
• InChI: InChI=1S/C15H12N3.C8H4F3N4.Ir/c1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-8,10-11H,1H3;1-4H;/q2*-1
• InChIKey: UIMOMBIDCUYUFH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 83.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58426408) is iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].

What is the InChIKey of iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is UIMOMBIDCUYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3.C8H4F3N4.Ir/c1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-8,10-11H,1H3;1-4H;/q2*-1;.

What are the key properties of iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 639.64 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58426408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).