(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine

C41H43F3IrNO3S- — CID 162500351

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(-c2nccc3c2sc2cc(CC(F)(F)F)ccc23)[c-]c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C26H15F3NOS.C15H28O2.Ir/c1-14-10-16(12-21-23(14)19-4-2-3-5-20(19)31-21)24-25-18(8-9-30-24)17-7-6-15(11-22(17)32-25)13-26(27,28)29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-11H,13H2,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyUCUMXHRCSHSGBB-SWPBDETKSA-N
MW879.08 g/mol
LogP12.88
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 162500351) has the molecular formula C41H43F3IrNO3S- and a molecular weight of 879.08 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID162500351
Molecular FormulaC41H43F3IrNO3S-
Molecular Weight879.08 g/mol
Exact Mass879.26
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(-c2nccc3c2sc2cc(CC(F)(F)F)ccc23)[c-]c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C26H15F3NOS.C15H28O2.Ir/c1-14-10-16(12-21-23(14)19-4-2-3-5-20(19)31-21)24-25-18(8-9-30-24)17-7-6-15(11-22(17)32-25)13-26(27,28)29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-11H,13H2,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyUCUMXHRCSHSGBB-SWPBDETKSA-N
XLogP12.88
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 512.88
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

2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
2-[3-Fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-[1-[2-(4-fluorophenyl)ethyl]cyclopropyl]ethanone
CID 147143153
1-[1-[2-[3-Fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 148305610
1-[1-[2-[3-Fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
CID 157189206
1-[1-[2-[3-Fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
CID 158248297
1,4-Difluoro-2,5-dimethylbenzene;4,7-dimethyl-1-benzothiophene;1,4-dimethyldibenzofuran;5,8-dimethylisoquinoline;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,4-dimethyl-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;2,6,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;1,3-xylene;1,4-xylene
CID 160324263
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500373
tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 163905677
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729425
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine (CID 162500351) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(-c2nccc3c2sc2cc(CC(F)(F)F)ccc23)[c-]c2oc3ccccc3c12.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is UCUMXHRCSHSGBB-SWPBDETKSA-N. The full InChI is InChI=1S/C26H15F3NOS.C15H28O2.Ir/c1-14-10-16(12-21-23(14)19-4-2-3-5-20(19)31-21)24-25-18(8-9-30-24)17-7-6-15(11-22(17)32-25)13-26(27,28)29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-11H,13H2,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 879.08 g/mol, XLogP of 12.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 162500351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).