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

C41H25F12IrN4S4 — CID 158758086

IUPACiridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
SMILESC.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2cccs2)nc1.[Ir+3]
InChIInChI=1S/C10H6F3NS.3C10H5F3NS.CH4.Ir/c4*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;;/h1-6H;3*1,3-6H;1H4;/q;3*-1;;+3
InChIKeyCPSFBBIOHYAEQO-UHFFFAOYSA-N
MW1122.14 g/mol
LogP15.35
Rot. Bonds4

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

iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine (PubChem CID 158758086) has the molecular formula C41H25F12IrN4S4 and a molecular weight of 1122.14 g/mol. Its IUPAC name is iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nameiridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
PubChem CID158758086
Molecular FormulaC41H25F12IrN4S4
Molecular Weight1122.14 g/mol
Exact Mass1122.04
IUPAC Nameiridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
SMILESC.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2cccs2)nc1.[Ir+3]
InChIInChI=1S/C10H6F3NS.3C10H5F3NS.CH4.Ir/c4*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;;/h1-6H;3*1,3-6H;1H4;/q;3*-1;;+3
InChIKeyCPSFBBIOHYAEQO-UHFFFAOYSA-N
XLogP15.35
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.14
LogP ≤ 515.35
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

2,6-Dipyridin-2-yl-4-thiophen-2-ylpyridine
CID 850136
4-Pyridin-3-yl-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423808
2,4-Dipyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423809
2-Pyridin-2-yl-6-pyridin-4-yl-4-thiophen-2-ylpyridine
CID 44323595
1,2-Bis(2-methyl-5-(4-pyridyl)-3-thienyl)perfluorocyclopentene
CID 12108137
1,2-Bis[2-methyl-5-(2-pyridyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene
CID 101338868
4-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
CID 102108113
2-[4-[3,3,4,4,5,5-Hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102162968
2-[2-(2,5-Dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethyl-6-pyridin-2-ylpyridine
CID 102497020
1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
Iridium(3+);tris(2-thiophen-2-yl-4-(trifluoromethyl)pyridine)
CID 21099937
Iridium(3+);tris(2-thiophen-2-yl-5-(trifluoromethyl)pyridine)
CID 22635187

Frequently Asked Questions

What is the IUPAC name of iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine?
The IUPAC name of iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine (CID 158758086) is iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine?
The canonical SMILES for iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine is C.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccc(-c2cccs2)nc1.[Ir+3].
What is the InChIKey of iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine?
The InChIKey is CPSFBBIOHYAEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NS.3C10H5F3NS.CH4.Ir/c4*11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;;/h1-6H;3*1,3-6H;1H4;/q;3*-1;;+3.
What are the key properties of iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine?
iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine has a molecular weight of 1122.14 g/mol, XLogP of 15.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158758086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).