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

C42H24F9IrN3S3+3 — CID 22635189

IUPACtris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/3C14H8F3NS.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*1-8H;/q;;;+3
InChIKeyRRLJDZSGYPYUIH-UHFFFAOYSA-N
MW1030.07 g/mol
LogP14.94
Rot. Bonds3

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

tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) (PubChem CID 22635189) has the molecular formula C42H24F9IrN3S3+3 and a molecular weight of 1030.07 g/mol. Its IUPAC name is tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
PubChem CID22635189
Molecular FormulaC42H24F9IrN3S3+3
Molecular Weight1030.07 g/mol
Exact Mass1030.06
IUPAC Nametris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/3C14H8F3NS.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*1-8H;/q;;;+3
InChIKeyRRLJDZSGYPYUIH-UHFFFAOYSA-N
XLogP14.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.07
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(-)-(R)-2-(3-(1-(3-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884152
6-fluoro-2-[(4-phenyl-3-pyridinyl)methyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137634990
(5-Pyridin-3-ylthiophen-2-yl)methanamine;bis((5-pyridin-3-ylthiophen-2-yl)methanimine)
CID 44388657
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
2-[3-(Difluoromethyl)-1-benzothiophen-2-yl]pyridine
CID 46228237
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-[2-[3-[3,3,4,4,5,5-Hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine
CID 102089211
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

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The IUPAC name of tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) (CID 22635189) is tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+).
What is the SMILES notation for tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The canonical SMILES for tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) is FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir+3].
What is the InChIKey of tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The InChIKey is RRLJDZSGYPYUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H8F3NS.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*1-8H;/q;;;+3.
What are the key properties of tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) has a molecular weight of 1030.07 g/mol, XLogP of 14.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) is sourced from PubChem (CID 22635189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).