4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole

C86H76Ir5N20O2S-6 — CID 161393537

IUPAC4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole
SMILESCC(=O)C=C(C)O.Cn1ccnc1-c1[c-]ccc(-c2cccs2)c1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1cnnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1.c1ccn(C(n2cccn2)(n2cccn2)[n+]2ccc[n-]2)c1
InChIInChI=1S/C15H11N2.C14H13N7.C14H11N2S.2C10H9N2.C9H8N3.C9H7N2.C5H8O2.5Ir/c1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-10-18(9-1)14(19-11-3-6-15-19,20-12-4-7-16-20)21-13-5-8-17-21;1-16-8-7-15-14(16)12-5-2-4-11(10-12)13-6-3-9-17-13;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-12-7-10-11-9(12)8-5-3-2-4-6-8;1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(6)3-5(2)7;;;;;/h1-7,9-12H;1-13H;2-4,6-10H,1H3;2*2-5,7-8H,1H3;2-5,7H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;/q-1;;5*-1;;;;;;
InChIKeyMPRONJQLBTWLSF-UHFFFAOYSA-N
MW2414.84 g/mol
LogP15.05
Rot. Bonds13

About 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole

4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole (PubChem CID 161393537) has the molecular formula C86H76Ir5N20O2S-6 and a molecular weight of 2414.84 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole
PubChem CID161393537
Molecular FormulaC86H76Ir5N20O2S-6
Molecular Weight2414.84 g/mol
Exact Mass2417.44
IUPAC Name4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole
SMILESCC(=O)C=C(C)O.Cn1ccnc1-c1[c-]ccc(-c2cccs2)c1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1cnnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1.c1ccn(C(n2cccn2)(n2cccn2)[n+]2ccc[n-]2)c1
InChIInChI=1S/C15H11N2.C14H13N7.C14H11N2S.2C10H9N2.C9H8N3.C9H7N2.C5H8O2.5Ir/c1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-10-18(9-1)14(19-11-3-6-15-19,20-12-4-7-16-20)21-13-5-8-17-21;1-16-8-7-15-14(16)12-5-2-4-11(10-12)13-6-3-9-17-13;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-12-7-10-11-9(12)8-5-3-2-4-6-8;1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(6)3-5(2)7;;;;;/h1-7,9-12H;1-13H;2-4,6-10H,1H3;2*2-5,7-8H,1H3;2-5,7H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;/q-1;;5*-1;;;;;;
InChIKeyMPRONJQLBTWLSF-UHFFFAOYSA-N
XLogP15.05
TPSA215.66 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002414.84
LogP ≤ 515.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole with MolForge

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Related Compounds

bis(4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline);europium(3+);3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;4-oxo-4-thiophen-2-ylbut-2-en-2-olate;1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate
CID 157535952
2-(5,5-Difluorocyclopenten-1-yl)pyridine;2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-5-methyl-1,3-thiazole;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyrazole;5-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,3-thiazole
CID 157660938
4-hydroxypent-3-en-2-one;iridium;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;1-methyl-2-(2-phenylthiophen-3-yl)imidazole;(2-phenylthiophen-3-yl)boronic acid;1-thiophen-3-ylpyrazole
CID 157161647
bis(4-hydroxypent-3-en-2-one);tris(iridium);5-(1-methylimidazol-4-yl)-4-phenylpyrazol-1-ide;1-methyl-4-(3-phenylpyrrol-1-id-2-yl)imidazole;1-methyl-3-(3-phenylpyrrol-1-id-2-yl)pyrazole;1-(1-methylpyrazol-3-yl)-5-phenyl-2H-imidazol-2-ide;3-(1-methylpyrazol-3-yl)-2-phenyl-4H-imidazol-4-ide;1-phenylpyrazole;platinum;platinum(2+);2-(5-pyridin-3-yl-2H-imidazol-2-id-1-yl)-1,3-thiazole
CID 157290711
2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;4-hydroxypent-3-en-2-one;bis(iridium);1-methyl-2-(5-phenyl-2H-pyrrol-2-id-1-yl)imidazole;1-(1-methylpyrazol-3-yl)-5-phenyl-2H-imidazol-2-ide;3-(1-methylpyrazol-3-yl)-2-phenyl-4H-imidazol-4-ide;bis(2-(2-phenyl-4H-imidazol-4-id-3-yl)-1,3-thiazole);1-phenylpyrazole;platinum;platinum(2+);2-(5-pyridin-3-yl-2H-imidazol-2-id-1-yl)-1,3-thiazole
CID 158367070
4-hydroxypent-3-en-2-one;1-(1-methylpyrazol-3-yl)-5-phenyl-2H-imidazol-2-ide;3-(1-methylpyrazol-3-yl)-2-phenyl-4H-imidazol-4-ide;2-(2-phenyl-4H-imidazol-4-id-3-yl)-1,3-thiazole;1-phenylpyrazole;platinum;platinum(2+);2-(5-pyridin-3-yl-2H-imidazol-2-id-1-yl)-1,3-thiazole
CID 160912459
4-hydroxypent-3-en-2-one;bis(iridium);1-phenylpyrazole;1-phenyl-2-(2H-pyrrol-2-id-1-yl)imidazole;platinum;1-(2H-thiophen-2-id-3-yl)pyrazole;1-(3H-thiophen-3-id-4-yl)pyrazole
CID 161741865

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole?
The IUPAC name of 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole (CID 161393537) is 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole?
The canonical SMILES for 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole is CC(=O)C=C(C)O.Cn1ccnc1-c1[c-]ccc(-c2cccs2)c1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1cnnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1.c1ccn(C(n2cccn2)(n2cccn2)[n+]2ccc[n-]2)c1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole?
The InChIKey is MPRONJQLBTWLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N2.C14H13N7.C14H11N2S.2C10H9N2.C9H8N3.C9H7N2.C5H8O2.5Ir/c1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-10-18(9-1)14(19-11-3-6-15-19,20-12-4-7-16-20)21-13-5-8-17-21;1-16-8-7-15-14(16)12-5-2-4-11(10-12)13-6-3-9-17-13;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-12-7-10-11-9(12)8-5-3-2-4-6-8;1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(6)3-5(2)7;;;;;/h1-7,9-12H;1-13H;2-4,6-10H,1H3;2*2-5,7-8H,1H3;2-5,7H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;/q-1;;5*-1;;;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole?
4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole has a molecular weight of 2414.84 g/mol, XLogP of 15.05, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;pentakis(iridium);bis(1-methyl-2-phenylimidazole);4-methyl-3-phenyl-1,2,4-triazole;1-methyl-2-(3-thiophen-2-ylbenzene-6-id-1-yl)imidazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;1-(pyrazol-2-ium-1-id-2-yl-pyrazol-1-yl-pyrrol-1-ylmethyl)pyrazole is sourced from PubChem (CID 161393537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).