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)

C120H102Ir5N8O2-8 — CID 159227888

IUPAC4-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)
SMILESCC(=O)C=C(C)O.Cc1c[c-]c(-c2ccc(C)cn2)cc1.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.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C18H14N.C13H12N.4C12H10N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;4*1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-4(6)3-5(2)7;;;;;/h3*2-10,12-13H,1H3;3-6,8-9H,1-2H3;4*2-5,7-9H,1H3;3,6H,1-2H3;;;;;/q8*-1;;;;;;
InChIKeyJFVJCWOULFPWRX-UHFFFAOYSA-N
MW2649.27 g/mol
LogP29.19
Rot. Bonds12

About 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)

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) (PubChem CID 159227888) has the molecular formula C120H102Ir5N8O2-8 and a molecular weight of 2649.27 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-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)
PubChem CID159227888
Molecular FormulaC120H102Ir5N8O2-8
Molecular Weight2649.27 g/mol
Exact Mass2651.63
IUPAC Name4-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)
SMILESCC(=O)C=C(C)O.Cc1c[c-]c(-c2ccc(C)cn2)cc1.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.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C18H14N.C13H12N.4C12H10N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;4*1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-4(6)3-5(2)7;;;;;/h3*2-10,12-13H,1H3;3-6,8-9H,1-2H3;4*2-5,7-9H,1H3;3,6H,1-2H3;;;;;/q8*-1;;;;;;
InChIKeyJFVJCWOULFPWRX-UHFFFAOYSA-N
XLogP29.19
TPSA140.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002649.27
LogP ≤ 529.19
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);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
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
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
CID 161317382
CID 161317382
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
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
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
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccc(C)cn2)cc1.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.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 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)?
The InChIKey is JFVJCWOULFPWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H14N.C13H12N.4C12H10N.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;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;4*1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-4(6)3-5(2)7;;;;;/h3*2-10,12-13H,1H3;3-6,8-9H,1-2H3;4*2-5,7-9H,1H3;3,6H,1-2H3;;;;;/q8*-1;;;;;;.
What are the key properties of 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)?
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) has a molecular weight of 2649.27 g/mol, XLogP of 29.19, 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);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) is sourced from PubChem (CID 159227888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).