3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C31H16F19IrN7-2 — CID 58426429

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58426429) has the molecular formula C31H16F19IrN7-2 and a molecular weight of 1039.70 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58426429
• Molecular Formula: C31H16F19IrN7-2
• Molecular Weight: 1039.70 g/mol
• Exact Mass: 1040.08
• IUPAC Name: 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
• InChI: InChI=1S/C23H12F16N3.C8H4F3N4.Ir/c1-16(24,25)18(28,29)20(32,33)22(36,37)23(38,39)21(34,35)19(30,31)17(26,27)15-41-40-14(12-8-4-2-5-9-12)42(15)13-10-6-3-7-11-13;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: JEKCBXRRPSHZTM-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 83.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.70
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58426429) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].

What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is JEKCBXRRPSHZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F16N3.C8H4F3N4.Ir/c1-16(24,25)18(28,29)20(32,33)22(36,37)23(38,39)21(34,35)19(30,31)17(26,27)15-41-40-14(12-8-4-2-5-9-12)42(15)13-10-6-3-7-11-13;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 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 1039.70 g/mol, XLogP of 9.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58426429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).