tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)

C42H21F9IrN3O3 — CID 59065447

IUPACtris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
SMILESFC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.[Ir+3]
InChIInChI=1S/3C14H7F3NO.Ir/c3*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h3*1-6,8H;/q3*-1;+3
InChIKeyMSARRVRAIXJXPC-UHFFFAOYSA-N
MW978.85 g/mol
LogP12.94
Rot. Bonds3

About tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)

tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) (PubChem CID 59065447) has the molecular formula C42H21F9IrN3O3 and a molecular weight of 978.85 g/mol. Its IUPAC name is tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
PubChem CID59065447
Molecular FormulaC42H21F9IrN3O3
Molecular Weight978.85 g/mol
Exact Mass979.11
IUPAC Nametris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
SMILESFC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.[Ir+3]
InChIInChI=1S/3C14H7F3NO.Ir/c3*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h3*1-6,8H;/q3*-1;+3
InChIKeyMSARRVRAIXJXPC-UHFFFAOYSA-N
XLogP12.94
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.85
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Butoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-propoxypyridine
CID 157955524
2-[4-(Difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine
CID 159663340
bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59116202
Iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)
CID 59346139
Iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine
CID 171438333
tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576722
iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)
CID 171576744
iridium(3+);tris(5-methyl-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)
CID 171576745
tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)
CID 171576766
tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-octylpyridine);iridium(3+)
CID 171576770
tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
CID 171576772
tris(5-tert-butyl-2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
CID 171576774

Frequently Asked Questions

What is the IUPAC name of tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The IUPAC name of tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) (CID 59065447) is tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+).
What is the SMILES notation for tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The canonical SMILES for tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) is FC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3o2)nc1.[Ir+3].
What is the InChIKey of tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The InChIKey is MSARRVRAIXJXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H7F3NO.Ir/c3*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h3*1-6,8H;/q3*-1;+3.
What are the key properties of tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) has a molecular weight of 978.85 g/mol, XLogP of 12.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) is sourced from PubChem (CID 59065447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).