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

C57H33F12IrN4S4 — CID 159283759

IUPACtris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane
SMILESC.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/C14H8F3NS.3C14H7F3NS.CH4.Ir/c4*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;;/h1-8H;3*1-6,8H;1H4;/q;3*-1;;+3
InChIKeyUAKMSEYNUKEYMK-UHFFFAOYSA-N
MW1322.38 g/mol
LogP19.96
Rot. Bonds4

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

tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane (PubChem CID 159283759) has the molecular formula C57H33F12IrN4S4 and a molecular weight of 1322.38 g/mol. Its IUPAC name is tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane.

Molecular Properties

Compound Nametris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane
PubChem CID159283759
Molecular FormulaC57H33F12IrN4S4
Molecular Weight1322.38 g/mol
Exact Mass1322.10
IUPAC Nametris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane
SMILESC.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/C14H8F3NS.3C14H7F3NS.CH4.Ir/c4*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;;/h1-8H;3*1-6,8H;1H4;/q;3*-1;;+3
InChIKeyUAKMSEYNUKEYMK-UHFFFAOYSA-N
XLogP19.96
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.38
LogP ≤ 519.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
Tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 22635189
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59894021
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 60122378
4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687384
1-[3-[4-[2-[5-[3,5-Di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 141681569
3-[3-[4-[2-[5-(3,5-Dipyridin-3-ylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]pyridine
CID 141681573
3-[3-[4-[2-[5-[3,5-Di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline
CID 141681574
4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 153435197
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-(phenylmethyl)pyridine;tris(2-phenylpyridine);2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 157088467
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine
CID 157383910
iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 158758086

Frequently Asked Questions

What is the IUPAC name of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane?
The IUPAC name of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane (CID 159283759) is tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane.
What is the SMILES notation for tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane?
The canonical SMILES for tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane is C.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir+3].
What is the InChIKey of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane?
The InChIKey is UAKMSEYNUKEYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NS.3C14H7F3NS.CH4.Ir/c4*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;;/h1-8H;3*1-6,8H;1H4;/q;3*-1;;+3.
What are the key properties of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane?
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane has a molecular weight of 1322.38 g/mol, XLogP of 19.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane is sourced from PubChem (CID 159283759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).