bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid

C72H62F3Ir2N5O5S-4 — CID 159362829

IUPACbis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H15N.C18H14N.3C11H8N.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;3*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;;/h2-13H,1H3;2-10,12-13H,1H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyCLFBILMPGVWTAX-UHFFFAOYSA-N
MW1550.81 g/mol
LogP16.50
Rot. Bonds7

About bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid

bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 159362829) has the molecular formula C72H62F3Ir2N5O5S-4 and a molecular weight of 1550.81 g/mol. Its IUPAC name is bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID159362829
Molecular FormulaC72H62F3Ir2N5O5S-4
Molecular Weight1550.81 g/mol
Exact Mass1551.37
IUPAC Namebis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H15N.C18H14N.3C11H8N.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;3*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;;/h2-13H,1H3;2-10,12-13H,1H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyCLFBILMPGVWTAX-UHFFFAOYSA-N
XLogP16.50
TPSA159.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001550.81
LogP ≤ 516.50
H-Bond Donors ≤ 53
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

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
Tetrakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);hexane;methanolate;bis(rhodium(3+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139141108
Benzene;tris(iron(2+));methanol;tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)
CID 139142933
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)
CID 139156838
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
Aqua(5,10,15,20-tetraphenylporphyrinato-kappa^4^N)manganese(III) trifluoromethanesulfonate
CID 168326422
Tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin-22,24-diide)
CID 24202529
5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738788
Iridium;methanol;bis(5-methyl-2-phenylpyridine);trifluoromethanesulfonic acid
CID 153485043
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);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid (CID 159362829) is bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid is CO.CO.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is CLFBILMPGVWTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N.C18H14N.3C11H8N.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;3*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;;/h2-13H,1H3;2-10,12-13H,1H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;.
What are the key properties of bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1550.81 g/mol, XLogP of 16.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 159362829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).