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

C95H78F3Ir2N8O5S-3 — CID 157206841

IUPACtris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C23H18N2.3C23H17N2.CHF3O3S.2CH4O.2Ir/c4*1-4-10-19(11-5-1)23-17-16-22(18-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;2-1(3,4)8(5,6)7;2*1-2;;/h1-18H;3*1-10,12-18H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyZFDSKFMSDOGXNH-UHFFFAOYSA-N
MW1885.21 g/mol
LogP23.88
Rot. Bonds16

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

tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine (PubChem CID 157206841) has the molecular formula C95H78F3Ir2N8O5S-3 and a molecular weight of 1885.21 g/mol. Its IUPAC name is tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine.

Molecular Properties

Compound Nametris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
PubChem CID157206841
Molecular FormulaC95H78F3Ir2N8O5S-3
Molecular Weight1885.21 g/mol
Exact Mass1885.50
IUPAC Nametris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C23H18N2.3C23H17N2.CHF3O3S.2CH4O.2Ir/c4*1-4-10-19(11-5-1)23-17-16-22(18-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;2-1(3,4)8(5,6)7;2*1-2;;/h1-18H;3*1-10,12-18H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyZFDSKFMSDOGXNH-UHFFFAOYSA-N
XLogP23.88
TPSA159.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001885.21
LogP ≤ 523.88
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

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CID 139072979
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CID 139142933
3-(2,6-Diisopropylphenyl)-(1,5-a)-pyridine-(1,3,2)-diazaphospholenium-triflate
CID 139151065
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
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
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
Bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157241541

Frequently Asked Questions

What is the IUPAC name of tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine?
The IUPAC name of tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine (CID 157206841) is tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine.
What is the SMILES notation for tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine?
The canonical SMILES for tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine is CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.[c-]1ccccc1-c1ccc(N(c2ccccc2)c2ccccc2)cn1.c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cn2)cc1.
What is the InChIKey of tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine?
The InChIKey is ZFDSKFMSDOGXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2.3C23H17N2.CHF3O3S.2CH4O.2Ir/c4*1-4-10-19(11-5-1)23-17-16-22(18-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;2-1(3,4)8(5,6)7;2*1-2;;/h1-18H;3*1-10,12-18H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;.
What are the key properties of tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine?
tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine has a molecular weight of 1885.21 g/mol, XLogP of 23.88, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine is sourced from PubChem (CID 157206841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).