4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine

C79H56F3Ir5N10O2-5 — CID 157469702

IUPAC4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine
SMILESCC(=O)C=C(C)O.FC(F)(F)c1cc[c-]c(-c2ncc3ccccn23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ncc2ccccn12.[c-]1ccccc1-c1ncc2c3ccccc3ccn12.[c-]1ccccc1-c1ncc2ccccn12.[c-]1ccccc1-c1ncc2ccccn12
InChIInChI=1S/2C17H11N2.C14H8F3N2.2C13H9N2.C5H8O2.5Ir/c1-2-6-14-11-15(9-8-13(14)5-1)17-18-12-16-7-3-4-10-19(16)17;1-2-7-14(8-3-1)17-18-12-16-15-9-5-4-6-13(15)10-11-19(16)17;15-14(16,17)11-5-3-4-10(8-11)13-18-9-12-6-1-2-7-19(12)13;2*1-2-6-11(7-3-1)13-14-10-12-8-4-5-9-15(12)13;1-4(6)3-5(2)7;;;;;/h1-8,10-12H;1-7,9-12H;1-3,5-9H;2*1-6,8-10H;3,6H,1-2H3;;;;;/q5*-1;;;;;;
InChIKeyLFZJQXRXSSCXSV-UHFFFAOYSA-N
MW2195.46 g/mol
LogP18.36
Rot. Bonds6

About 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine

4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine (PubChem CID 157469702) has the molecular formula C79H56F3Ir5N10O2-5 and a molecular weight of 2195.46 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine
PubChem CID157469702
Molecular FormulaC79H56F3Ir5N10O2-5
Molecular Weight2195.46 g/mol
Exact Mass2198.27
IUPAC Name4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine
SMILESCC(=O)C=C(C)O.FC(F)(F)c1cc[c-]c(-c2ncc3ccccn23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ncc2ccccn12.[c-]1ccccc1-c1ncc2c3ccccc3ccn12.[c-]1ccccc1-c1ncc2ccccn12.[c-]1ccccc1-c1ncc2ccccn12
InChIInChI=1S/2C17H11N2.C14H8F3N2.2C13H9N2.C5H8O2.5Ir/c1-2-6-14-11-15(9-8-13(14)5-1)17-18-12-16-7-3-4-10-19(16)17;1-2-7-14(8-3-1)17-18-12-16-15-9-5-4-6-13(15)10-11-19(16)17;15-14(16,17)11-5-3-4-10(8-11)13-18-9-12-6-1-2-7-19(12)13;2*1-2-6-11(7-3-1)13-14-10-12-8-4-5-9-15(12)13;1-4(6)3-5(2)7;;;;;/h1-8,10-12H;1-7,9-12H;1-3,5-9H;2*1-6,8-10H;3,6H,1-2H3;;;;;/q5*-1;;;;;;
InChIKeyLFZJQXRXSSCXSV-UHFFFAOYSA-N
XLogP18.36
TPSA123.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002195.46
LogP ≤ 518.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

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
9-[4-[4-[[4-(4-Carbazol-9-ylphenyl)-3-methylphenyl]methyl]-2-methylphenyl]phenyl]carbazole;9-[4-[4-[(4-carbazol-9-ylphenyl)methyl]phenyl]phenyl]carbazole;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(2-phenylpyridine);5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyrido[2,3-b]indol-9-ylphenyl)phenyl]pyrido[2,3-b]indole;5-[4-[2-[4-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[3,2-b]indole;rhodium(2+);8-[4-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157088916
CID 157110314
CID 157110314
CID 157186529
CID 157186529
CID 157192347
CID 157192347
1-(4-Tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline
CID 157210358
CID 157333042
CID 157333042
CID 157430801
CID 157430801
CID 157436407
CID 157436407
2-[4,5-Bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;4-hydroxy-3-methylpent-3-en-2-one;tetrakis(4-hydroxypent-3-en-2-one);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;platinum;bis(2-pyridin-2-ylbenzimidazol-1-ide);4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide
CID 157460312
CID 157485712
CID 157485712
7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;bis(4-hydroxypent-3-en-2-one);tris(iridium);methane;5-methyl-2-phenylpyridine;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenylisoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-naphthalen-1-ide
CID 157500456

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine?
The IUPAC name of 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine (CID 157469702) is 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine?
The canonical SMILES for 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine is CC(=O)C=C(C)O.FC(F)(F)c1cc[c-]c(-c2ncc3ccccn23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ncc2ccccn12.[c-]1ccccc1-c1ncc2c3ccccc3ccn12.[c-]1ccccc1-c1ncc2ccccn12.[c-]1ccccc1-c1ncc2ccccn12.
What is the InChIKey of 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine?
The InChIKey is LFZJQXRXSSCXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11N2.C14H8F3N2.2C13H9N2.C5H8O2.5Ir/c1-2-6-14-11-15(9-8-13(14)5-1)17-18-12-16-7-3-4-10-19(16)17;1-2-7-14(8-3-1)17-18-12-16-15-9-5-4-6-13(15)10-11-19(16)17;15-14(16,17)11-5-3-4-10(8-11)13-18-9-12-6-1-2-7-19(12)13;2*1-2-6-11(7-3-1)13-14-10-12-8-4-5-9-15(12)13;1-4(6)3-5(2)7;;;;;/h1-8,10-12H;1-7,9-12H;1-3,5-9H;2*1-6,8-10H;3,6H,1-2H3;;;;;/q5*-1;;;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine?
4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine has a molecular weight of 2195.46 g/mol, XLogP of 18.36, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine is sourced from PubChem (CID 157469702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).