(Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine

C46H38IrN4O4-2 — CID 169033779

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine
SMILESCC(=O)/C=C(/C)O.[2H]C([2H])([2H])/C=N/c1cc2cc[c-]c(-c3cc(CC=C)ccn3)c2o1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)[c-]ccc12.[Ir]
InChIInChI=1S/C23H15N2O.C18H15N2O.C5H8O2.Ir/c1-15-10-11-19-18-8-5-9-20(22(18)26-23(19)25-15)21-14-17(12-13-24-21)16-6-3-2-4-7-16;1-3-6-13-9-10-20-16(11-13)15-8-5-7-14-12-17(19-4-2)21-18(14)15;1-4(6)3-5(2)7;/h2-8,10-14H,1H3;3-5,7,9-12H,1,6H2,2H3;3,6H,1-2H3;/q2*-1;;/b;19-4+;4-3-;/i1D3;2D3;;
InChIKeyHZQXZROSFTYVBH-ACCKSCSISA-N
MW909.09 g/mol
LogP11.60
Rot. Bonds9

About (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine

(Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine (PubChem CID 169033779) has the molecular formula C46H38IrN4O4-2 and a molecular weight of 909.09 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine
PubChem CID169033779
Molecular FormulaC46H38IrN4O4-2
Molecular Weight909.09 g/mol
Exact Mass909.29
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine
SMILESCC(=O)/C=C(/C)O.[2H]C([2H])([2H])/C=N/c1cc2cc[c-]c(-c3cc(CC=C)ccn3)c2o1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)[c-]ccc12.[Ir]
InChIInChI=1S/C23H15N2O.C18H15N2O.C5H8O2.Ir/c1-15-10-11-19-18-8-5-9-20(22(18)26-23(19)25-15)21-14-17(12-13-24-21)16-6-3-2-4-7-16;1-3-6-13-9-10-20-16(11-13)15-8-5-7-14-12-17(19-4-2)21-18(14)15;1-4(6)3-5(2)7;/h2-8,10-14H,1H3;3-5,7,9-12H,1,6H2,2H3;3,6H,1-2H3;/q2*-1;;/b;19-4+;4-3-;/i1D3;2D3;;
InChIKeyHZQXZROSFTYVBH-ACCKSCSISA-N
XLogP11.60
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.09
LogP ≤ 511.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine with MolForge

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Related Compounds

4,7-dimethyl-2-phenyl-1H-naphthalen-1-ide;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tris(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
CID 161131835
8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626077
8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629215
8-[2-(3,5-ditert-butylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626342
iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176778976
8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine
CID 169033702
iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
CID 154590217
8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 169033660
iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176779640
2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline
CID 158605987
(Z)-4-hydroxypent-3-en-2-one;iridium;2-methyl-8-[2-(4-methylphenyl)thieno[3,2-b]pyridin-5-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155629187
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 169281762

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine (CID 169033779) is (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine is CC(=O)/C=C(/C)O.[2H]C([2H])([2H])/C=N/c1cc2cc[c-]c(-c3cc(CC=C)ccn3)c2o1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)[c-]ccc12.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine?
The InChIKey is HZQXZROSFTYVBH-ACCKSCSISA-N. The full InChI is InChI=1S/C23H15N2O.C18H15N2O.C5H8O2.Ir/c1-15-10-11-19-18-8-5-9-20(22(18)26-23(19)25-15)21-14-17(12-13-24-21)16-6-3-2-4-7-16;1-3-6-13-9-10-20-16(11-13)15-8-5-7-14-12-17(19-4-2)21-18(14)15;1-4(6)3-5(2)7;/h2-8,10-14H,1H3;3-5,7,9-12H,1,6H2,2H3;3,6H,1-2H3;/q2*-1;;/b;19-4+;4-3-;/i1D3;2D3;;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine?
(Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine has a molecular weight of 909.09 g/mol, XLogP of 11.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(E)-2,2,2-trideuterio-N-[7-(4-prop-2-enyl-2-pyridinyl)-6H-1-benzofuran-6-id-2-yl]ethanimine is sourced from PubChem (CID 169033779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).