bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate

C65H61F3Ir2N4O5S-4 — CID 160927153

IUPACbis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C18H14N.C11H9N.C11H8N.2C3H8O.CHF3O3S.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2*2-10,12-13H,1H3;1-9H;1-6,8-9H;2*3-4H,1-2H3;(H,5,6,7);;/q2*-1;;-1;;;;;/p-1
InChIKeyLNVYYCHTUQIKON-UHFFFAOYSA-M
MW1451.72 g/mol
LogP15.17
Rot. Bonds6

About bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate

bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 160927153) has the molecular formula C65H61F3Ir2N4O5S-4 and a molecular weight of 1451.72 g/mol. Its IUPAC name is bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate
PubChem CID160927153
Molecular FormulaC65H61F3Ir2N4O5S-4
Molecular Weight1451.72 g/mol
Exact Mass1452.36
IUPAC Namebis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C18H14N.C11H9N.C11H8N.2C3H8O.CHF3O3S.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2*2-10,12-13H,1H3;1-9H;1-6,8-9H;2*3-4H,1-2H3;(H,5,6,7);;/q2*-1;;-1;;;;;/p-1
InChIKeyLNVYYCHTUQIKON-UHFFFAOYSA-M
XLogP15.17
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001451.72
LogP ≤ 515.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
Bis(4,4'-di-tert-butyl-2,2'-bipyridine-kappa^2^N,N')silver(I) trifluoromethanesulfonate
CID 139072979
dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156441
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
[2-[(E)-(dimethylhydrazinylidene)methyl]phenyl]-diphenylphosphanium;bis(2-pyridin-2-ylpyridine);ruthenium(2+);bis(trifluoromethanesulfonate);hydrate
CID 168348579
Tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin-22,24-diide)
CID 24202529
iridium;3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;pentane-2,4-diol;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
CID 58299274
iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
CID 59449566
iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)
CID 59449600
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486

Frequently Asked Questions

What is the IUPAC name of bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate?
The IUPAC name of bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate (CID 160927153) is bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate.
What is the SMILES notation for bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate?
The canonical SMILES for bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate is CC(C)O.CC(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate?
The InChIKey is LNVYYCHTUQIKON-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H14N.C11H9N.C11H8N.2C3H8O.CHF3O3S.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2*2-10,12-13H,1H3;1-9H;1-6,8-9H;2*3-4H,1-2H3;(H,5,6,7);;/q2*-1;;-1;;;;;/p-1.
What are the key properties of bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate?
bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1451.72 g/mol, XLogP of 15.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);2-phenylpyridine;2-phenylpyridine;bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 160927153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).