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

C63H57F3Ir2N4O5S-4 — CID 157210910

IUPACbis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate
SMILESCO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2ccccc2)nc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/2C18H14N.C12H11N.C12H10N.CHF3O3S.2CH4O.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*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h2*2-10,12-13H,1H3;2-9H,1H3;2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q2*-1;;-1;;;;;/p-1
InChIKeyXCNIVPCRTRWTEH-UHFFFAOYSA-M
MW1423.67 g/mol
LogP14.23
Rot. Bonds6

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

bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate (PubChem CID 157210910) has the molecular formula C63H57F3Ir2N4O5S-4 and a molecular weight of 1423.67 g/mol. Its IUPAC name is bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate
PubChem CID157210910
Molecular FormulaC63H57F3Ir2N4O5S-4
Molecular Weight1423.67 g/mol
Exact Mass1424.33
IUPAC Namebis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate
SMILESCO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2ccccc2)nc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/2C18H14N.C12H11N.C12H10N.CHF3O3S.2CH4O.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*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h2*2-10,12-13H,1H3;2-9H,1H3;2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q2*-1;;-1;;;;;/p-1
InChIKeyXCNIVPCRTRWTEH-UHFFFAOYSA-M
XLogP14.23
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.67
LogP ≤ 514.23
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

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
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
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139038376
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
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
3-(2,6-Diisopropylphenyl)-(1,5-a)-pyridine-(1,3,2)-diazaphospholenium-triflate
CID 139151065
(2-Dimethylarsanylphenyl)-dimethylarsane;bis(2-pyridin-2-ylpyridine);ruthenium(2+);bis(trifluoromethanesulfonate)
CID 139154826
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
ZINC;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139180677

Frequently Asked Questions

What is the IUPAC name of bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate?
The IUPAC name of bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate (CID 157210910) is bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate.
What is the SMILES notation for bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate?
The canonical SMILES for bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate is CO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2ccccc2)nc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].
What is the InChIKey of bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate?
The InChIKey is XCNIVPCRTRWTEH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H14N.C12H11N.C12H10N.CHF3O3S.2CH4O.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*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h2*2-10,12-13H,1H3;2-9H,1H3;2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q2*-1;;-1;;;;;/p-1.
What are the key properties of bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate?
bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate has a molecular weight of 1423.67 g/mol, XLogP of 14.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate is sourced from PubChem (CID 157210910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).