tris(9-ethyl-2-quinolin-2-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

C98H77F6Ir3N16-3 — CID 159617625

IUPACtris(9-ethyl-2-quinolin-2-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(-c3ccc4ccccc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccc4ccccc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccc4ccccc4n3)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/3C23H17N2.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-25-22-10-6-4-8-18(22)19-13-11-17(15-23(19)25)21-14-12-16-7-3-5-9-20(16)24-21;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*3-10,12-15H,2H2,1H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeyLZZAPWYMFPWEGU-UHFFFAOYSA-N
MW2169.44 g/mol
LogP20.81
Rot. Bonds9

About tris(9-ethyl-2-quinolin-2-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-quinolin-2-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 159617625) has the molecular formula C98H77F6Ir3N16-3 and a molecular weight of 2169.44 g/mol. Its IUPAC name is tris(9-ethyl-2-quinolin-2-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-quinolin-2-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 CID159617625
Molecular FormulaC98H77F6Ir3N16-3
Molecular Weight2169.44 g/mol
Exact Mass2170.53
IUPAC Nametris(9-ethyl-2-quinolin-2-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(-c3ccc4ccccc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccc4ccccc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccc4ccccc4n3)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/3C23H17N2.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-25-22-10-6-4-8-18(22)19-13-11-17(15-23(19)25)21-14-12-16-7-3-5-9-20(16)24-21;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*3-10,12-15H,2H2,1H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeyLZZAPWYMFPWEGU-UHFFFAOYSA-N
XLogP20.81
TPSA158.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002169.44
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tris(9-ethyl-2-quinolin-2-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 with MolForge

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Related Compounds

Bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate
CID 139142845
3,5-Dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58855106
Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)
CID 59010562
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 59729591
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 59729599
2-Methyl-1-[2-[2-[6-phenyl-2-(2-phenylphenyl)-3-pyridinyl]phenyl]phenyl]benzimidazole;3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-[3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-pyridinyl]pyridine
CID 91366751
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775464
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-(2-methylpropyl)-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775499
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775502
1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline
CID 142341233
9'-(3-Butylphenyl)-2,5-diethyl-22'-methyl-8-(trifluoromethyl)spiro[6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaene-4,14'-9-aza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene]
CID 145671451
Bis(4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+)
CID 145727148

Frequently Asked Questions

What is the IUPAC name of tris(9-ethyl-2-quinolin-2-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-quinolin-2-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 159617625) is tris(9-ethyl-2-quinolin-2-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-quinolin-2-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-quinolin-2-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(-c3ccc4ccccc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccc4ccccc4n3)cc21.CCn1c2ccccc2c2c[c-]c(-c3ccc4ccccc4n3)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-quinolin-2-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 LZZAPWYMFPWEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H17N2.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-25-22-10-6-4-8-18(22)19-13-11-17(15-23(19)25)21-14-12-16-7-3-5-9-20(16)24-21;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*3-10,12-15H,2H2,1H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;.
What are the key properties of tris(9-ethyl-2-quinolin-2-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-quinolin-2-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 2169.44 g/mol, XLogP of 20.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(9-ethyl-2-quinolin-2-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 159617625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).