tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium

C86H56F6Ir3N19S3-3 — CID 158864873

IUPACtris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1
InChIInChI=1S/3C19H10N3S.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-6-17-13(4-1)14-10-12(7-8-18(14)23-17)16-11-21-15-5-3-9-20-19(15)22-16;1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*1-6,8-11H;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeyQZKZTEXCRMVFFZ-UHFFFAOYSA-N
MW2142.37 g/mol
LogP17.90
Rot. Bonds6

About tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium

tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium (PubChem CID 158864873) has the molecular formula C86H56F6Ir3N19S3-3 and a molecular weight of 2142.37 g/mol. Its IUPAC name is tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium.

Molecular Properties

Compound Nametris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
PubChem CID158864873
Molecular FormulaC86H56F6Ir3N19S3-3
Molecular Weight2142.37 g/mol
Exact Mass2143.29
IUPAC Nametris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1
InChIInChI=1S/3C19H10N3S.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-6-17-13(4-1)14-10-12(7-8-18(14)23-17)16-11-21-15-5-3-9-20-19(15)22-16;1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*1-6,8-11H;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeyQZKZTEXCRMVFFZ-UHFFFAOYSA-N
XLogP17.90
TPSA221.51 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002142.37
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium with MolForge

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Related Compounds

12-[[7,8-Diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 123901090
(Z)-3-[4-[2-[4-[4-[(Z)-2-cyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687490
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 145664888
8-butyl-14-[(2R)-2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaen-3-yl]-3-thia-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 145671456
12-[8,8-Diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-ylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 145671473
CID 153428170
CID 153428170
11'-Tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
CID 157055443
2-(1,2-Diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;2-imidazol-3-id-2-ylpyridine;hexakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;hexakis(1-phenylisoquinoline);2-pyrazol-2-id-3-ylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157078080
tris(9-ethyl-2-pyrido[2,3-b]pyrazin-3-yl-3H-carbazol-3-ide);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 157245609
CID 157276404
CID 157276404
2-[3,5-Bis[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]-3-(2-methylphenyl)imidazo[4,5-b]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157319134
11'-Tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
CID 157487318

Frequently Asked Questions

What is the IUPAC name of tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?
The IUPAC name of tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium (CID 158864873) is tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium.
What is the SMILES notation for tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?
The canonical SMILES for tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium is C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.
What is the InChIKey of tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?
The InChIKey is QZKZTEXCRMVFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H10N3S.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-6-17-13(4-1)14-10-12(7-8-18(14)23-17)16-11-21-15-5-3-9-20-19(15)22-16;1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*1-6,8-11H;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;.
What are the key properties of tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?
tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium has a molecular weight of 2142.37 g/mol, XLogP of 17.90, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium is sourced from PubChem (CID 158864873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).