iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C30H20F3IrN6O2 — CID 158959964

IUPACiridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCc1cc(-c2cccc(Oc3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3[c-]cccc3)n2)n[nH]1.[Ir+3]
InChIInChI=1S/C15H9F3N3O.C15H11N3O.Ir/c16-15(17,18)13-9-12(20-21-13)11-7-4-8-14(19-11)22-10-5-2-1-3-6-10;1-11-10-14(18-17-11)13-8-5-9-15(16-13)19-12-6-3-2-4-7-12;/h1-5,7-9H,(H,20,21);2-6,8-10H,1H3;/q-1;-2;+3
InChIKeyIWPDNKAVZIDRIQ-UHFFFAOYSA-N
MW745.74 g/mol
LogP7.08
Rot. Bonds6

About iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 158959964) has the molecular formula C30H20F3IrN6O2 and a molecular weight of 745.74 g/mol. Its IUPAC name is iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID158959964
Molecular FormulaC30H20F3IrN6O2
Molecular Weight745.74 g/mol
Exact Mass746.12
IUPAC Nameiridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCc1cc(-c2cccc(Oc3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3[c-]cccc3)n2)n[nH]1.[Ir+3]
InChIInChI=1S/C15H9F3N3O.C15H11N3O.Ir/c16-15(17,18)13-9-12(20-21-13)11-7-4-8-14(19-11)22-10-5-2-1-3-6-10;1-11-10-14(18-17-11)13-8-5-9-15(16-13)19-12-6-3-2-4-7-12;/h1-5,7-9H,(H,20,21);2-6,8-10H,1H3;/q-1;-2;+3
InChIKeyIWPDNKAVZIDRIQ-UHFFFAOYSA-N
XLogP7.08
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.74
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine
CID 140597831
diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567852
4-methyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine
CID 162286715
hexasilver;tetrakis(2-(5-methylpyrazol-2-id-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)pyridine);propan-2-one;dinitrate
CID 139150447
dichloroplatinum;2-(2,4-difluorophenyl)-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;2-(2,4-difluorophenyl)-6-[2-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine;platinum
CID 159343755
ruthenium;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 158678691
3-methyl-5-phenylpyrazol-1-ide;5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;platinum;bis(pyrazol-1-ide)
CID 159983991
2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 129314749
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
iridium(3+);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)
CID 159822553
2-[2,4-dimethyl-5-(5-methylpyrazol-2-id-3-yl)benzene-6-id-1-yl]oxy-3,5-dimethyl-6-pyridin-2-yloxypyridine;2-(2,4-dimethyl-5-pyridin-2-yloxybenzene-6-id-1-yl)oxy-6-(5-methylpyrazol-2-id-3-yl)pyridine;bis(palladium(2+))
CID 160980372
iridium;[6-(phenoxy)-2-pyridinyl]methanamine
CID 58107020

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 158959964) is iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is Cc1cc(-c2cccc(Oc3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3[c-]cccc3)n2)n[nH]1.[Ir+3].
What is the InChIKey of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is IWPDNKAVZIDRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N3O.C15H11N3O.Ir/c16-15(17,18)13-9-12(20-21-13)11-7-4-8-14(19-11)22-10-5-2-1-3-6-10;1-11-10-14(18-17-11)13-8-5-9-15(16-13)19-12-6-3-2-4-7-12;/h1-5,7-9H,(H,20,21);2-6,8-10H,1H3;/q-1;-2;+3.
What are the key properties of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 745.74 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(phenoxy)pyridine;2-(phenoxy)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 158959964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).