(Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C39H45IrN2O3- — CID 169033750

IUPAC(Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCC(C)(C)CC(=O)/C=C(\O)CC(C)(C)C.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc(-c4cccc(C(C)C)c4)cn3)[c-]ccc12.[Ir]
InChIInChI=1S/C26H21N2O.C13H24O2.Ir/c1-16(2)18-6-4-7-19(14-18)20-11-13-24(27-15-20)23-9-5-8-21-22-12-10-17(3)28-26(22)29-25(21)23;1-12(2,3)8-10(14)7-11(15)9-13(4,5)6;/h4-8,10-16H,1-3H3;7,14H,8-9H2,1-6H3;/q-1;;/b;10-7-;/i3D3;;
InChIKeyAAHVNDDEZYPXIQ-FPSUXJLPSA-N
MW785.04 g/mol
LogP10.81
Rot. Bonds7

About (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

(Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 169033750) has the molecular formula C39H45IrN2O3- and a molecular weight of 785.04 g/mol. Its IUPAC name is (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name(Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID169033750
Molecular FormulaC39H45IrN2O3-
Molecular Weight785.04 g/mol
Exact Mass785.33
IUPAC Name(Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCC(C)(C)CC(=O)/C=C(\O)CC(C)(C)C.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc(-c4cccc(C(C)C)c4)cn3)[c-]ccc12.[Ir]
InChIInChI=1S/C26H21N2O.C13H24O2.Ir/c1-16(2)18-6-4-7-19(14-18)20-11-13-24(27-15-20)23-9-5-8-21-22-12-10-17(3)28-26(22)29-25(21)23;1-12(2,3)8-10(14)7-11(15)9-13(4,5)6;/h4-8,10-16H,1-3H3;7,14H,8-9H2,1-6H3;/q-1;;/b;10-7-;/i3D3;;
InChIKeyAAHVNDDEZYPXIQ-FPSUXJLPSA-N
XLogP10.81
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.04
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

8-[5-(3-tert-butylphenyl)-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
CID 169033767
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
8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 154590223
5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176583780
4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 164712483
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168829005
iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 176778956
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;10-[4-[6-phenyl-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 176779339
8-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155612333
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
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

Frequently Asked Questions

What is the IUPAC name of (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The IUPAC name of (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 169033750) is (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.
What is the SMILES notation for (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The canonical SMILES for (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)(C)CC(=O)/C=C(\O)CC(C)(C)C.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc(-c4cccc(C(C)C)c4)cn3)[c-]ccc12.[Ir].
What is the InChIKey of (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The InChIKey is AAHVNDDEZYPXIQ-FPSUXJLPSA-N. The full InChI is InChI=1S/C26H21N2O.C13H24O2.Ir/c1-16(2)18-6-4-7-19(14-18)20-11-13-24(27-15-20)23-9-5-8-21-22-12-10-17(3)28-26(22)29-25(21)23;1-12(2,3)8-10(14)7-11(15)9-13(4,5)6;/h4-8,10-16H,1-3H3;7,14H,8-9H2,1-6H3;/q-1;;/b;10-7-;/i3D3;;.
What are the key properties of (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
(Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 785.04 g/mol, XLogP of 10.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 169033750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).