tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid

C110H90F3Ir4N8O5S-7 — CID 159125266

IUPACtetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESC.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc(-c3ccccn3)c2)cc1
InChIInChI=1S/C17H13N.2C17H12N.5C11H8N.CHF3O3S.2CH4O.CH4.4Ir/c3*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*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;;;;;/h1-13H;2*1-9,11-13H;5*1-6,8-9H;(H,5,6,7);2*2H,1H3;1H4;;;;/q;7*-1;;;;;;;;
InChIKeyFEYXQVRGYMKARS-UHFFFAOYSA-N
MW2461.91 g/mol
LogP25.83
Rot. Bonds11

About tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid

tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 159125266) has the molecular formula C110H90F3Ir4N8O5S-7 and a molecular weight of 2461.91 g/mol. Its IUPAC name is tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID159125266
Molecular FormulaC110H90F3Ir4N8O5S-7
Molecular Weight2461.91 g/mol
Exact Mass2463.53
IUPAC Nametetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESC.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc(-c3ccccn3)c2)cc1
InChIInChI=1S/C17H13N.2C17H12N.5C11H8N.CHF3O3S.2CH4O.CH4.4Ir/c3*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*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;;;;;/h1-13H;2*1-9,11-13H;5*1-6,8-9H;(H,5,6,7);2*2H,1H3;1H4;;;;/q;7*-1;;;;;;;;
InChIKeyFEYXQVRGYMKARS-UHFFFAOYSA-N
XLogP25.83
TPSA197.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002461.91
LogP ≤ 525.83
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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Related Compounds

[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
(2S,2'S)-1,1'-bis((3-phenylpyridin-2-yl)methyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
CID 139147212
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
Tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin-22,24-diide)
CID 24202529
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157168971
tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
CID 157206841
Bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate
CID 157210910
4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate
CID 157240047

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid (CID 159125266) is tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid is C.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc(-c3ccccn3)c2)cc1.
What is the InChIKey of tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is FEYXQVRGYMKARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N.2C17H12N.5C11H8N.CHF3O3S.2CH4O.CH4.4Ir/c3*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*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;;;;;/h1-13H;2*1-9,11-13H;5*1-6,8-9H;(H,5,6,7);2*2H,1H3;1H4;;;;/q;7*-1;;;;;;;;.
What are the key properties of tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid?
tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 2461.91 g/mol, XLogP of 25.83, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iridium);methane;methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;pentakis(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 159125266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).