2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine

C52H49F3IrN17 — CID 157386607

About 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine

2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 157386607) has the molecular formula C52H49F3IrN17 and a molecular weight of 1161.29 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine
• PubChem CID: 157386607
• Molecular Formula: C52H49F3IrN17
• Molecular Weight: 1161.29 g/mol
• Exact Mass: 1161.39
• IUPAC Name: 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine
• SMILES: CC(C)(C)c1n[n-]c(-c2ccccn2)n1.CC(C)(C)c1nc(-c2ccccn2)n[nH]1.Cc1nc[c-]c(-c2ccccn2)n1.Cc1nc[c-]c(-c2ccccn2)n1.FC(F)(F)c1nccc(-c2ccccn2)n1.[Ir+3]
• InChI: InChI=1S/C11H14N4.C11H13N4.C10H6F3N3.2C10H8N3.Ir/c2*1-11(2,3)10-13-9(14-15-10)8-6-4-5-7-12-8;11-10(12,13)9-15-6-4-8(16-9)7-3-1-2-5-14-7;2*1-8-11-7-5-10(13-8)9-4-2-3-6-12-9;/h4-7H,1-3H3,(H,13,14,15);4-7H,1-3H3;1-6H;2*2-4,6-7H,1H3;/q;-1;;2*-1;+3
• InChIKey: VHWLALQRACASDA-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 223.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.29
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine?

The IUPAC name of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine (CID 157386607) is 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine?

The canonical SMILES for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine is CC(C)(C)c1n[n-]c(-c2ccccn2)n1.CC(C)(C)c1nc(-c2ccccn2)n[nH]1.Cc1nc[c-]c(-c2ccccn2)n1.Cc1nc[c-]c(-c2ccccn2)n1.FC(F)(F)c1nccc(-c2ccccn2)n1.[Ir+3].

What is the InChIKey of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine?

The InChIKey is VHWLALQRACASDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4.C11H13N4.C10H6F3N3.2C10H8N3.Ir/c2*1-11(2,3)10-13-9(14-15-10)8-6-4-5-7-12-8;11-10(12,13)9-15-6-4-8(16-9)7-3-1-2-5-14-7;2*1-8-11-7-5-10(13-8)9-4-2-3-6-12-9;/h4-7H,1-3H3,(H,13,14,15);4-7H,1-3H3;1-6H;2*2-4,6-7H,1H3;/q;-1;;2*-1;+3.

What are the key properties of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine?

2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 1161.29 g/mol, XLogP of 9.81, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine;iridium(3+);bis(2-methyl-4-pyridin-2-yl-5H-pyrimidin-5-ide);4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 157386607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).