5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)

C16H13F9IrNO9S3 — CID 159639576

IUPAC5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)
SMILESCCc1ccc(-c2ccccc2)nc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir+3]
InChIInChI=1S/C13H13N.3CHF3O3S.Ir/c1-2-11-8-9-13(14-10-11)12-6-4-3-5-7-12;3*2-1(3,4)8(5,6)7;/h3-10H,2H2,1H3;3*(H,5,6,7);/q;;;;+3/p-3
InChIKeyMQEHRFGODKUUAR-UHFFFAOYSA-K
MW822.68 g/mol
LogP3.46
Rot. Bonds2

About 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)

5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate) (PubChem CID 159639576) has the molecular formula C16H13F9IrNO9S3 and a molecular weight of 822.68 g/mol. Its IUPAC name is 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)
PubChem CID159639576
Molecular FormulaC16H13F9IrNO9S3
Molecular Weight822.68 g/mol
Exact Mass822.92
IUPAC Name5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)
SMILESCCc1ccc(-c2ccccc2)nc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir+3]
InChIInChI=1S/C13H13N.3CHF3O3S.Ir/c1-2-11-8-9-13(14-10-11)12-6-4-3-5-7-12;3*2-1(3,4)8(5,6)7;/h3-10H,2H2,1H3;3*(H,5,6,7);/q;;;;+3/p-3
InChIKeyMQEHRFGODKUUAR-UHFFFAOYSA-K
XLogP3.46
TPSA184.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.68
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)?
The IUPAC name of 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate) (CID 159639576) is 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate).
What is the SMILES notation for 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)?
The canonical SMILES for 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate) is CCc1ccc(-c2ccccc2)nc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir+3].
What is the InChIKey of 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)?
The InChIKey is MQEHRFGODKUUAR-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H13N.3CHF3O3S.Ir/c1-2-11-8-9-13(14-10-11)12-6-4-3-5-7-12;3*2-1(3,4)8(5,6)7;/h3-10H,2H2,1H3;3*(H,5,6,7);/q;;;;+3/p-3.
What are the key properties of 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)?
5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate) has a molecular weight of 822.68 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 159639576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).