2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline

C104H87F11Ir5N5O10-5 — CID 158028811

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)nc2ccccc12.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1ccc[c-]c1-c1ccc2ccccc2n1.Fc1c[c-]c(-c2ccc3ccccc3n2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C16H9F3N.C16H12N.C15H8F2N.5C5H8O2.5Ir/c17-16(18,19)13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)20-15;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;5*1-4(6)3-5(2)7;;;;;/h1-5,7-10H;1-4,6-10H;1-5,7-10H;2-7,9-11H,1H3;1-6,8-9H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyWRRPMOARTAGCCD-UHFFFAOYSA-N
MW2736.93 g/mol
LogP27.33
Rot. Bonds10

About 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline

2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline (PubChem CID 158028811) has the molecular formula C104H87F11Ir5N5O10-5 and a molecular weight of 2736.93 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
PubChem CID158028811
Molecular FormulaC104H87F11Ir5N5O10-5
Molecular Weight2736.93 g/mol
Exact Mass2739.45
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)nc2ccccc12.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1ccc[c-]c1-c1ccc2ccccc2n1.Fc1c[c-]c(-c2ccc3ccccc3n2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C16H9F3N.C16H12N.C15H8F2N.5C5H8O2.5Ir/c17-16(18,19)13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)20-15;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;5*1-4(6)3-5(2)7;;;;;/h1-5,7-10H;1-4,6-10H;1-5,7-10H;2-7,9-11H,1H3;1-6,8-9H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyWRRPMOARTAGCCD-UHFFFAOYSA-N
XLogP27.33
TPSA250.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002736.93
LogP ≤ 527.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)
CID 157117883
4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine
CID 157246900
2-(Cyclohexen-1-yl)-7-fluoroquinoline;2-(cyclohexen-1-yl)-3-(trifluoromethyl)quinoline;6-fluoro-2-(3-methylcyclohexen-1-yl)quinoline;7-fluoro-2-(3-methylcyclohexen-1-yl)quinoline;pentakis(iridium);2-(3-methylcyclohexen-1-yl)-3-(trifluoromethyl)quinoline;pentakis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 157247494
CID 157255877
CID 157255877
1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);tetrakis(2-(3H-naphthalen-3-id-2-yl)quinoline);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 157326393
9-[4-(4-Carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
CID 157332938
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline);1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 157550379
4-tert-butyl-2-[4-tert-butyl-6-(2-methanidylphenyl)-2-pyridinyl]-6-(2-methanidylphenyl)pyridine;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;4-hydroxypent-3-en-2-one;iridium;methane;platinum(2+);2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 157555115
Tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-8,17-dimethyl-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;4-(3,5-dimethylbenzene-6-id-1-yl)-17-(2,2-dimethylpropyl)-8-methyl-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-5-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11,13,15(19),16-decaene;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-5,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;tetrakis(iridium)
CID 157567297
2-(2,4-Difluoro-3-phenylbenzene-6-id-1-yl)-3-methylquinoline;3-ethyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);3-methyl-2-[3-naphthalen-2-yl-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;3-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 157643685
bis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline);2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-propylquinoline;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 157660383

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline (CID 158028811) is 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)nc2ccccc12.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.FC(F)(F)c1ccc[c-]c1-c1ccc2ccccc2n1.Fc1c[c-]c(-c2ccc3ccccc3n2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The InChIKey is WRRPMOARTAGCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H9F3N.C16H12N.C15H8F2N.5C5H8O2.5Ir/c17-16(18,19)13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)20-15;17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;5*1-4(6)3-5(2)7;;;;;/h1-5,7-10H;1-4,6-10H;1-5,7-10H;2-7,9-11H,1H3;1-6,8-9H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline has a molecular weight of 2736.93 g/mol, XLogP of 27.33, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline is sourced from PubChem (CID 158028811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).