4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+)

C36H31F6IrN8 — CID 140880055

About 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+)

4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+) (PubChem CID 140880055) has the molecular formula C36H31F6IrN8 and a molecular weight of 881.90 g/mol. Its IUPAC name is 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+).

Molecular Properties

• Compound Name: 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+)
• PubChem CID: 140880055
• Molecular Formula: C36H31F6IrN8
• Molecular Weight: 881.90 g/mol
• Exact Mass: 882.22
• IUPAC Name: 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+)
• SMILES: CC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2[c-]cccc2)n1.CC(C)(C)c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cccc2)n1.[Ir+3]
• InChI: InChI=1S/C18H16F3N4.C18H15F3N4.Ir/c2*1-17(2,3)14-9-12(13-10-15(25-24-13)18(19,20)21)22-16(23-14)11-7-5-4-6-8-11;/h4-7,9-10H,1-3H3,(H,24,25);4-7,9-10H,1-3H3;/q-1;-2;+3
• InChIKey: DDGDGRYZEZXWBD-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 107.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.90
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
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 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+)?

The IUPAC name of 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+) (CID 140880055) is 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+).

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

The canonical SMILES for 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+) is CC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2[c-]cccc2)n1.CC(C)(C)c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cccc2)n1.[Ir+3].

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

The InChIKey is DDGDGRYZEZXWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N4.C18H15F3N4.Ir/c2*1-17(2,3)14-9-12(13-10-15(25-24-13)18(19,20)21)22-16(23-14)11-7-5-4-6-8-11;/h4-7,9-10H,1-3H3,(H,24,25);4-7,9-10H,1-3H3;/q-1;-2;+3.

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

4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+) has a molecular weight of 881.90 g/mol, XLogP of 8.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+) is sourced from PubChem (CID 140880055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).