bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid

C84H72F3Ir2N7O5S-4 — CID 160821909

IUPACbis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1cc(-c2[c-]cccc2)ncc1N(c1ccccc1)c1ccccc1.Cc1cc(-c2ccccc2)ncc1N(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H20N2.C24H19N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-19-17-23(20-11-5-2-6-12-20)25-18-24(19)26(21-13-7-3-8-14-21)22-15-9-4-10-16-22;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;;/h2-18H,1H3;2-11,13-18H,1H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyYFAXXAHLOQFORA-UHFFFAOYSA-N
MW1733.04 g/mol
LogP20.11
Rot. Bonds11

About bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid

bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 160821909) has the molecular formula C84H72F3Ir2N7O5S-4 and a molecular weight of 1733.04 g/mol. Its IUPAC name is bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID160821909
Molecular FormulaC84H72F3Ir2N7O5S-4
Molecular Weight1733.04 g/mol
Exact Mass1733.45
IUPAC Namebis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1cc(-c2[c-]cccc2)ncc1N(c1ccccc1)c1ccccc1.Cc1cc(-c2ccccc2)ncc1N(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H20N2.C24H19N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-19-17-23(20-11-5-2-6-12-20)25-18-24(19)26(21-13-7-3-8-14-21)22-15-9-4-10-16-22;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;;/h2-18H,1H3;2-11,13-18H,1H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyYFAXXAHLOQFORA-UHFFFAOYSA-N
XLogP20.11
TPSA165.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001733.04
LogP ≤ 520.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid with MolForge

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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
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
bis(N,N'-dimethyl-N,N'-di(quinolin-8-yl)propane-1,3-diamine);bis(iron(4+));tetrakis(trifluoromethanesulfonate)
CID 168336993
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 bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid (CID 160821909) is bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid is CO.CO.Cc1cc(-c2[c-]cccc2)ncc1N(c1ccccc1)c1ccccc1.Cc1cc(-c2ccccc2)ncc1N(c1ccccc1)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-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is YFAXXAHLOQFORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2.C24H19N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-19-17-23(20-11-5-2-6-12-20)25-18-24(19)26(21-13-7-3-8-14-21)22-15-9-4-10-16-22;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;;/h2-18H,1H3;2-11,13-18H,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-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1733.04 g/mol, XLogP of 20.11, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;4-methyl-N,N-diphenyl-6-phenylpyridin-3-amine;4-methyl-N,N,6-triphenylpyridin-3-amine;tris(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 160821909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).