iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine

C40H21F12IrN4S4 — CID 159440806

IUPACiridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2cccs2)c1.[Ir+3]
InChIInChI=1S/C10H6F3NS.3C10H5F3NS.Ir/c4*11-10(12,13)7-3-4-14-8(6-7)9-2-1-5-15-9;/h1-6H;3*1,3-6H;/q;3*-1;+3
InChIKeyFETLUGBLCIRRAH-UHFFFAOYSA-N
MW1106.10 g/mol
LogP14.71
Rot. Bonds4

About iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine

iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine (PubChem CID 159440806) has the molecular formula C40H21F12IrN4S4 and a molecular weight of 1106.10 g/mol. Its IUPAC name is iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nameiridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine
PubChem CID159440806
Molecular FormulaC40H21F12IrN4S4
Molecular Weight1106.10 g/mol
Exact Mass1106.01
IUPAC Nameiridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2cccs2)c1.[Ir+3]
InChIInChI=1S/C10H6F3NS.3C10H5F3NS.Ir/c4*11-10(12,13)7-3-4-14-8(6-7)9-2-1-5-15-9;/h1-6H;3*1,3-6H;/q;3*-1;+3
InChIKeyFETLUGBLCIRRAH-UHFFFAOYSA-N
XLogP14.71
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.10
LogP ≤ 514.71
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
2-Pyridin-4-yl-4,6-dithiophen-2-ylpyridine
CID 16750521
2-Pyridin-4-yl-6-thiophen-2-yl-4-thiophen-3-ylpyridine
CID 44423805
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-4-yl-4-thiophen-2-yl-6-thiophen-3-ylpyridine
CID 44423832
2-Pyridin-4-yl-4,6-di(thiophen-3-yl)pyridine
CID 44423833
2-Pyridin-3-yl-6-thiophen-2-yl-4-thiophen-3-ylpyridine
CID 44423835
2,2':6',2''-Terpyridine, 4'-(3-thienyl)-
CID 11329896
2-Pyridin-2-yl-6-pyridin-3-yl-4-thiophen-2-ylpyridine
CID 9839886
4-Pyridin-2-yl-2,6-dithiophen-2-ylpyridine
CID 44276046
2-Pyridin-2-yl-6-pyridin-3-yl-4-thiophen-3-ylpyridine
CID 44323143

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine?
The IUPAC name of iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine (CID 159440806) is iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine.
What is the SMILES notation for iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine?
The canonical SMILES for iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.FC(F)(F)c1ccnc(-c2cccs2)c1.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine?
The InChIKey is FETLUGBLCIRRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NS.3C10H5F3NS.Ir/c4*11-10(12,13)7-3-4-14-8(6-7)9-2-1-5-15-9;/h1-6H;3*1,3-6H;/q;3*-1;+3.
What are the key properties of iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine?
iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine has a molecular weight of 1106.10 g/mol, XLogP of 14.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine);2-thiophen-2-yl-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 159440806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).