tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid

C57H38F11Ir2N8O3S-3 — CID 158136041

IUPACtris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid
SMILESCc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3ccc(F)cc3F)cc2c1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C14H10F2N2.3C14H9F2N2.CHF3O3S.2Ir/c4*1-9-4-5-18-11(6-9)8-14(17-18)12-3-2-10(15)7-13(12)16;2-1(3,4)8(5,6)7;;/h2-8H,1H3;3*2,4-8H,1H3;(H,5,6,7);;/q;3*-1;;;
InChIKeyHBYPVVGLSDBXQY-UHFFFAOYSA-N
MW1508.46 g/mol
LogP14.14
Rot. Bonds4

About tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid

tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid (PubChem CID 158136041) has the molecular formula C57H38F11Ir2N8O3S-3 and a molecular weight of 1508.46 g/mol. Its IUPAC name is tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid
PubChem CID158136041
Molecular FormulaC57H38F11Ir2N8O3S-3
Molecular Weight1508.46 g/mol
Exact Mass1509.19
IUPAC Nametris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid
SMILESCc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3ccc(F)cc3F)cc2c1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C14H10F2N2.3C14H9F2N2.CHF3O3S.2Ir/c4*1-9-4-5-18-11(6-9)8-14(17-18)12-3-2-10(15)7-13(12)16;2-1(3,4)8(5,6)7;;/h2-8H,1H3;3*2,4-8H,1H3;(H,5,6,7);;/q;3*-1;;;
InChIKeyHBYPVVGLSDBXQY-UHFFFAOYSA-N
XLogP14.14
TPSA123.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001508.46
LogP ≤ 514.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498
3,5-Ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate
CID 139131684
Tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)
CID 139143395
Hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide
CID 139144709
CID 58510484
CID 58510484
2-[2-Methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510488
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729586
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729592
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729601
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 59757584
N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
CID 140701022
N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine
CID 140701036

Frequently Asked Questions

What is the IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid?
The IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid (CID 158136041) is tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid.
What is the SMILES notation for tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid?
The canonical SMILES for tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid is Cc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3[c-]cc(F)cc3F)cc2c1.Cc1ccn2nc(-c3ccc(F)cc3F)cc2c1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].
What is the InChIKey of tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid?
The InChIKey is HBYPVVGLSDBXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2.3C14H9F2N2.CHF3O3S.2Ir/c4*1-9-4-5-18-11(6-9)8-14(17-18)12-3-2-10(15)7-13(12)16;2-1(3,4)8(5,6)7;;/h2-8H,1H3;3*2,4-8H,1H3;(H,5,6,7);;/q;3*-1;;;.
What are the key properties of tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid?
tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid has a molecular weight of 1508.46 g/mol, XLogP of 14.14, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid is sourced from PubChem (CID 158136041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).