4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)

C38H32F7IrN6 — CID 147034551

IUPAC4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)
SMILESCC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2[c-]cc(F)cc2F)c1.Cc1cc(-c2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3F)n2)[n-]n1.[Ir+3]
InChIInChI=1S/C19H15F5N3.C19H17F2N3.Ir/c1-18(2,3)10-6-14(12-5-4-11(20)8-13(12)21)25-15(7-10)16-9-17(27-26-16)19(22,23)24;1-11-7-18(24-23-11)17-9-12(19(2,3)4)8-16(22-17)14-6-5-13(20)10-15(14)21;/h4,6-9H,1-3H3,(H,26,27);5,7-10H,1-4H3;/q-1;-2;+3
InChIKeyLPXBISQCGSBWCW-UHFFFAOYSA-N
MW897.92 g/mol
LogP9.98
Rot. Bonds4

About 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)

4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+) (PubChem CID 147034551) has the molecular formula C38H32F7IrN6 and a molecular weight of 897.92 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+).

Molecular Properties

Compound Name4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)
PubChem CID147034551
Molecular FormulaC38H32F7IrN6
Molecular Weight897.92 g/mol
Exact Mass898.22
IUPAC Name4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)
SMILESCC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2[c-]cc(F)cc2F)c1.Cc1cc(-c2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3F)n2)[n-]n1.[Ir+3]
InChIInChI=1S/C19H15F5N3.C19H17F2N3.Ir/c1-18(2,3)10-6-14(12-5-4-11(20)8-13(12)21)25-15(7-10)16-9-17(27-26-16)19(22,23)24;1-11-7-18(24-23-11)17-9-12(19(2,3)4)8-16(22-17)14-6-5-13(20)10-15(14)21;/h4,6-9H,1-3H3,(H,26,27);5,7-10H,1-4H3;/q-1;-2;+3
InChIKeyLPXBISQCGSBWCW-UHFFFAOYSA-N
XLogP9.98
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.92
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)?
The IUPAC name of 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+) (CID 147034551) is 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+).
What is the SMILES notation for 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)?
The canonical SMILES for 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+) is CC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2[c-]cc(F)cc2F)c1.Cc1cc(-c2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3F)n2)[n-]n1.[Ir+3].
What is the InChIKey of 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)?
The InChIKey is LPXBISQCGSBWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N3.C19H17F2N3.Ir/c1-18(2,3)10-6-14(12-5-4-11(20)8-13(12)21)25-15(7-10)16-9-17(27-26-16)19(22,23)24;1-11-7-18(24-23-11)17-9-12(19(2,3)4)8-16(22-17)14-6-5-13(20)10-15(14)21;/h4,6-9H,1-3H3,(H,26,27);5,7-10H,1-4H3;/q-1;-2;+3.
What are the key properties of 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+)?
4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+) has a molecular weight of 897.92 g/mol, XLogP of 9.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;iridium(3+) is sourced from PubChem (CID 147034551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).