(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

C41H42IrN4O2-2 — CID 58947346

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/2C18H17N2.C5H8O2.Ir/c2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-4(6)3-5(2)7;/h2*4-7,9-12H,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFCTZSLDQJFWEIU-DVACKJPTSA-N
MW815.03 g/mol
LogP9.56
Rot. Bonds5

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 58947346) has the molecular formula C41H42IrN4O2-2 and a molecular weight of 815.03 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
PubChem CID58947346
Molecular FormulaC41H42IrN4O2-2
Molecular Weight815.03 g/mol
Exact Mass815.29
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/2C18H17N2.C5H8O2.Ir/c2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-4(6)3-5(2)7;/h2*4-7,9-12H,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFCTZSLDQJFWEIU-DVACKJPTSA-N
XLogP9.56
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-Benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4,5-dihydroimidazole;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 160438199
2-(4-Fluorobenzene-6-id-1-yl)-1-methylimidazole;tetrakis(iridium);1-methyl-2-phenylimidazole;1-methyl-4-propyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]imidazole;2-phenyl-4-propyl-1-(2,4,6-trimethylphenyl)imidazole
CID 161511128
1-(2,4-Dimethylphenyl)-4-phenyl-2-propylimidazole;4-(4-fluorobenzene-6-id-1-yl)-1-methylimidazole;tetrakis(iridium);1-methyl-4-phenylimidazole;1-methyl-2-propyl-4-[4-(trifluoromethyl)benzene-6-id-1-yl]imidazole
CID 161673215
Iridium(3+);tris(2-phenyl-1-(2,4,6-tritert-butylphenyl)imidazole)
CID 57648525
iridium;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 57648543
Bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);2-(4-fluorobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+)
CID 57648552
Iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-(3-prop-2-enylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 57653803
Iridium;2-[4-(2-methylprop-2-enoxy)benzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 57653815
1-(2,6-dimethylphenyl)-2-methyl-4-phenylimidazole;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873048
1-(2,6-dimethylphenyl)-2-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57873269
1-(4-Hexyl-2,6-dimethylphenyl)-2-phenylimidazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 57894940
Iridium;1-(3-methylphenyl)-2-phenylimidazole;1-(4-octylphenyl)-2-phenylimidazole
CID 57894964

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (CID 58947346) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is CC(=O)/C=C(/C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?
The InChIKey is FCTZSLDQJFWEIU-DVACKJPTSA-N. The full InChI is InChI=1S/2C18H17N2.C5H8O2.Ir/c2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-4(6)3-5(2)7;/h2*4-7,9-12H,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 815.03 g/mol, XLogP of 9.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 58947346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).