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

C42H24F9IrN3S3 — CID 173112799

IUPACtris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir]
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;
InChIKeyXGAOHYQAGXRNRX-UHFFFAOYSA-N
MW1030.07 g/mol
LogP14.94
Rot. Bonds3

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

tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium (PubChem CID 173112799) has the molecular formula C42H24F9IrN3S3 and a molecular weight of 1030.07 g/mol. Its IUPAC name is tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium.

Molecular Properties

Compound Nametris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium
PubChem CID173112799
Molecular FormulaC42H24F9IrN3S3
Molecular Weight1030.07 g/mol
Exact Mass1030.06
IUPAC Nametris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir]
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;
InChIKeyXGAOHYQAGXRNRX-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

6-(1-benzothiophen-2-yl)pyridine-3-carbaldehyde
CID 147960964
2-(1-benzothiophen-2-yl)-5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 134191374
2-(1-benzothiophen-2-yl)-5-nitropyridine
CID 142834832
iridium;tris(2-phenyl-5-(trifluoromethyl)pyridine)
CID 173119875
2-(1-benzothiophen-2-yl)pyridine;methanol
CID 143810360
2-(1-benzothiophen-2-yl)benzo[g]quinoline
CID 102420322
5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane
CID 67493847
2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
CID 143209795
1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
CID 156629434
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
CID 158906670
2-(3,5-ditert-butylphenyl)-5-phenylthieno[2,3-c]pyridine
CID 155626837
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium?
The IUPAC name of tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium (CID 173112799) is tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium.
What is the SMILES notation for tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium?
The canonical SMILES for tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium is FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.[Ir].
What is the InChIKey of tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium?
The InChIKey is XGAOHYQAGXRNRX-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;.
What are the key properties of tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium?
tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium 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 is sourced from PubChem (CID 173112799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).