4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate

C63H57F3Ir2N4O5S-4 — CID 158663675

IUPAC4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
SMILESCCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H17N.C19H16N.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*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;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
InChIKeyZFDPQJNPWHQJLD-UHFFFAOYSA-M
MW1423.67 g/mol
LogP14.12
Rot. Bonds8

About 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate

4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate (PubChem CID 158663675) has the molecular formula C63H57F3Ir2N4O5S-4 and a molecular weight of 1423.67 g/mol. Its IUPAC name is 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Name4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
PubChem CID158663675
Molecular FormulaC63H57F3Ir2N4O5S-4
Molecular Weight1423.67 g/mol
Exact Mass1424.33
IUPAC Name4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
SMILESCCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H17N.C19H16N.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*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;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
InChIKeyZFDPQJNPWHQJLD-UHFFFAOYSA-M
XLogP14.12
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.67
LogP ≤ 514.12
H-Bond Donors ≤ 52
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

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139038376
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
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
3-(2,6-Diisopropylphenyl)-(1,5-a)-pyridine-(1,3,2)-diazaphospholenium-triflate
CID 139151065
(2-Dimethylarsanylphenyl)-dimethylarsane;bis(2-pyridin-2-ylpyridine);ruthenium(2+);bis(trifluoromethanesulfonate)
CID 139154826
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
ZINC;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139180677

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate?
The IUPAC name of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate (CID 158663675) is 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate.
What is the SMILES notation for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate?
The canonical SMILES for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate is CCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.CCc1cc(-c2ccccc2)ncc1-c1ccccc1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate?
The InChIKey is ZFDPQJNPWHQJLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N.C19H16N.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*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;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1.
What are the key properties of 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate?
4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1423.67 g/mol, XLogP of 14.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 158663675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).