4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)

C37H36F3IrN8 — CID 158484644

About 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)

4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) (PubChem CID 158484644) has the molecular formula C37H36F3IrN8 and a molecular weight of 841.96 g/mol. Its IUPAC name is 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+).

Molecular Properties

• Compound Name: 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)
• PubChem CID: 158484644
• Molecular Formula: C37H36F3IrN8
• Molecular Weight: 841.96 g/mol
• Exact Mass: 842.26
• IUPAC Name: 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)
• SMILES: Cc1cc(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)[n-]n1.Cn1nc(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)cc1C(F)(F)F.[Ir+3]
• InChI: InChI=1S/C19H18F3N4.C18H18N4.Ir/c1-18(2,3)15-10-13(14-11-16(19(20,21)22)26(4)25-14)23-17(24-15)12-8-6-5-7-9-12;1-12-10-15(22-21-12)14-11-16(18(2,3)4)20-17(19-14)13-8-6-5-7-9-13;/h5-8,10-11H,1-4H3;5-8,10-11H,1-4H3;/q-1;-2;+3
• InChIKey: VINAHJXRRBGCNL-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 96.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.96
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)?

The IUPAC name of 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) (CID 158484644) is 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+).

What is the SMILES notation for 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)?

The canonical SMILES for 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) is Cc1cc(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)[n-]n1.Cn1nc(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)cc1C(F)(F)F.[Ir+3].

What is the InChIKey of 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)?

The InChIKey is VINAHJXRRBGCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N4.C18H18N4.Ir/c1-18(2,3)15-10-13(14-11-16(19(20,21)22)26(4)25-14)23-17(24-15)12-8-6-5-7-9-12;1-12-10-15(22-21-12)14-11-16(18(2,3)4)20-17(19-14)13-8-6-5-7-9-13;/h5-8,10-11H,1-4H3;5-8,10-11H,1-4H3;/q-1;-2;+3.

What are the key properties of 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)?

4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) has a molecular weight of 841.96 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) is sourced from PubChem (CID 158484644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).