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

C92H71F6Ir3N22-3 — CID 157245609

IUPACtris(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
SMILESCCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.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]
InChIInChI=1S/3C21H15N4.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-25-19-8-4-3-6-15(19)16-10-9-14(12-20(16)25)18-13-23-17-7-5-11-22-21(17)24-18;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*3-8,10-13H,2H2,1H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeyCWDLUEPHDZTVMT-UHFFFAOYSA-N
MW2175.37 g/mol
LogP17.18
Rot. Bonds9

About 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

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 (PubChem CID 157245609) has the molecular formula C92H71F6Ir3N22-3 and a molecular weight of 2175.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris(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
PubChem CID157245609
Molecular FormulaC92H71F6Ir3N22-3
Molecular Weight2175.37 g/mol
Exact Mass2176.50
IUPAC Nametris(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
SMILESCCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.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]
InChIInChI=1S/3C21H15N4.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-25-19-8-4-3-6-15(19)16-10-9-14(12-20(16)25)18-13-23-17-7-5-11-22-21(17)24-18;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*3-8,10-13H,2H2,1H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeyCWDLUEPHDZTVMT-UHFFFAOYSA-N
XLogP17.18
TPSA236.30 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002175.37
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3cnc4cccnc4n3)cc21.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].
What is the InChIKey of 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?
The InChIKey is CWDLUEPHDZTVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H15N4.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-25-19-8-4-3-6-15(19)16-10-9-14(12-20(16)25)18-13-23-17-7-5-11-22-21(17)24-18;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*3-8,10-13H,2H2,1H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2175.37 g/mol, XLogP of 17.18, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157245609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).