bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid

C59H46F3Ir2N4O7S3-3 — CID 159584464

IUPACbis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1Sc1ccccc1O2.c1ccc(-c2nccc3c2Sc2ccccc2O3)cc1
InChIInChI=1S/C17H11NOS.C17H10NOS.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-6-12(7-3-1)16-17-14(10-11-18-16)19-13-8-4-5-9-15(13)20-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h1-11H;1-6,8-11H;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyZEWUMIHVSXVGSY-UHFFFAOYSA-N
MW1460.67 g/mol
LogP14.51
Rot. Bonds4

About bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid

bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 159584464) has the molecular formula C59H46F3Ir2N4O7S3-3 and a molecular weight of 1460.67 g/mol. Its IUPAC name is bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID159584464
Molecular FormulaC59H46F3Ir2N4O7S3-3
Molecular Weight1460.67 g/mol
Exact Mass1461.18
IUPAC Namebis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1Sc1ccccc1O2.c1ccc(-c2nccc3c2Sc2ccccc2O3)cc1
InChIInChI=1S/C17H11NOS.C17H10NOS.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-6-12(7-3-1)16-17-14(10-11-18-16)19-13-8-4-5-9-15(13)20-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h1-11H;1-6,8-11H;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyZEWUMIHVSXVGSY-UHFFFAOYSA-N
XLogP14.51
TPSA164.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.67
LogP ≤ 514.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid (CID 159584464) is bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid is CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1Sc1ccccc1O2.c1ccc(-c2nccc3c2Sc2ccccc2O3)cc1.
What is the InChIKey of bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is ZEWUMIHVSXVGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NOS.C17H10NOS.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-6-12(7-3-1)16-17-14(10-11-18-16)19-13-8-4-5-9-15(13)20-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h1-11H;1-6,8-11H;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;.
What are the key properties of bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid?
bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1460.67 g/mol, XLogP of 14.51, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 159584464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).