4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)

C119H100Ir5N8O2-8 — CID 161433319

IUPAC4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
SMILESCC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccc[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C18H14N.5C12H10N.C5H8O2.5Ir/c3*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;4*1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-4(6)3-5(2)7;;;;;/h3*2-10,12-13H,1H3;4*2-5,7-9H,1H3;2-6,8-9H,1H3;3,6H,1-2H3;;;;;/q8*-1;;;;;;
InChIKeyIWOPLZGSYYXKKC-UHFFFAOYSA-N
MW2635.25 g/mol
LogP28.88
Rot. Bonds12

About 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)

4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine) (PubChem CID 161433319) has the molecular formula C119H100Ir5N8O2-8 and a molecular weight of 2635.25 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine).

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
PubChem CID161433319
Molecular FormulaC119H100Ir5N8O2-8
Molecular Weight2635.25 g/mol
Exact Mass2637.62
IUPAC Name4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
SMILESCC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccc[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C18H14N.5C12H10N.C5H8O2.5Ir/c3*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;4*1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-4(6)3-5(2)7;;;;;/h3*2-10,12-13H,1H3;4*2-5,7-9H,1H3;2-6,8-9H,1H3;3,6H,1-2H3;;;;;/q8*-1;;;;;;
InChIKeyIWOPLZGSYYXKKC-UHFFFAOYSA-N
XLogP28.88
TPSA140.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002635.25
LogP ≤ 528.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

4-hydroxypent-3-en-2-one;pentakis(iridium);tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 159227888
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 161259321
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);tris(2-(2-methylbenzene-6-id-1-yl)pyridine);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine
CID 158805722
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(6-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;bis(5-methyl-2-phenylpyridine);2-phenylpyridine
CID 161178166
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine
CID 169428713
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)?
The IUPAC name of 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine) (CID 161433319) is 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine).
What is the SMILES notation for 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)?
The canonical SMILES for 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine) is CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccc[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)?
The InChIKey is IWOPLZGSYYXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H14N.5C12H10N.C5H8O2.5Ir/c3*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;4*1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-4(6)3-5(2)7;;;;;/h3*2-10,12-13H,1H3;4*2-5,7-9H,1H3;2-6,8-9H,1H3;3,6H,1-2H3;;;;;/q8*-1;;;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)?
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine) has a molecular weight of 2635.25 g/mol, XLogP of 28.88, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine) is sourced from PubChem (CID 161433319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).