2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide

C35H37F3IrN9 — CID 157094026

IUPAC2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide
SMILESCC(C)Cc1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1cc(-c2cc(C(F)(F)F)n[n-]2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.[Ir+3]
InChIInChI=1S/C18H24N2.C9H8N3.C8H5F3N4.Ir/c1-13(2)10-14-6-8-19-16(11-14)17-12-15(7-9-20-17)18(3,4)5;1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-4-2-5(13-12-4)6-3-7(15-14-6)8(9,10)11;/h6-9,11-13H,10H2,1-5H3;2-6H,1H3;2-3H,1H3;/q;-1;-2;+3
InChIKeyAEZMWQLYAKYOCA-UHFFFAOYSA-N
MW832.95 g/mol
LogP7.43
Rot. Bonds5

About 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide

2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide (PubChem CID 157094026) has the molecular formula C35H37F3IrN9 and a molecular weight of 832.95 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide.

Molecular Properties

Compound Name2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide
PubChem CID157094026
Molecular FormulaC35H37F3IrN9
Molecular Weight832.95 g/mol
Exact Mass833.28
IUPAC Name2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide
SMILESCC(C)Cc1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1cc(-c2cc(C(F)(F)F)n[n-]2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.[Ir+3]
InChIInChI=1S/C18H24N2.C9H8N3.C8H5F3N4.Ir/c1-13(2)10-14-6-8-19-16(11-14)17-12-15(7-9-20-17)18(3,4)5;1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-4-2-5(13-12-4)6-3-7(15-14-6)8(9,10)11;/h6-9,11-13H,10H2,1-5H3;2-6H,1H3;2-3H,1H3;/q;-1;-2;+3
InChIKeyAEZMWQLYAKYOCA-UHFFFAOYSA-N
XLogP7.43
TPSA119.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.95
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide?
The IUPAC name of 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide (CID 157094026) is 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide.
What is the SMILES notation for 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide?
The canonical SMILES for 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide is CC(C)Cc1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1cc(-c2cc(C(F)(F)F)n[n-]2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.[Ir+3].
What is the InChIKey of 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide?
The InChIKey is AEZMWQLYAKYOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.C9H8N3.C8H5F3N4.Ir/c1-13(2)10-14-6-8-19-16(11-14)17-12-15(7-9-20-17)18(3,4)5;1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-4-2-5(13-12-4)6-3-7(15-14-6)8(9,10)11;/h6-9,11-13H,10H2,1-5H3;2-6H,1H3;2-3H,1H3;/q;-1;-2;+3.
What are the key properties of 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide?
2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide has a molecular weight of 832.95 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide is sourced from PubChem (CID 157094026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).