(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium

C46H51F3IrNO3S- — CID 168736803

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccc(CC(C)(C)C)cc5o4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C33H27F3NOS.C13H24O2.Ir/c1-18-12-19(2)14-22(13-18)29-31-24(10-11-37-29)23-8-9-25(28(30(23)39-31)33(34,35)36)27-16-21-7-6-20(15-26(21)38-27)17-32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,15-16H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySYVXQOLWBDOSSD-DZTQYQPZSA-N
MW947.20 g/mol
LogP14.42
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium (PubChem CID 168736803) has the molecular formula C46H51F3IrNO3S- and a molecular weight of 947.20 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium
PubChem CID168736803
Molecular FormulaC46H51F3IrNO3S-
Molecular Weight947.20 g/mol
Exact Mass947.32
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccc(CC(C)(C)C)cc5o4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C33H27F3NOS.C13H24O2.Ir/c1-18-12-19(2)14-22(13-18)29-31-24(10-11-37-29)23-8-9-25(28(30(23)39-31)33(34,35)36)27-16-21-7-6-20(15-26(21)38-27)17-32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,15-16H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySYVXQOLWBDOSSD-DZTQYQPZSA-N
XLogP14.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.20
LogP ≤ 514.42
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

6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665401
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;tetrakis(iridium)
CID 160273940
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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
CID 161020065
(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-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
(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
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;15-(7-methyl-3H-dibenzofuran-3-id-4-yl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;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 163689927
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-[6-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
CID 164729293
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 164729335
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 164729376

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium (CID 168736803) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccc(CC(C)(C)C)cc5o4)ccc23)cc(C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium?
The InChIKey is SYVXQOLWBDOSSD-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H27F3NOS.C13H24O2.Ir/c1-18-12-19(2)14-22(13-18)29-31-24(10-11-37-29)23-8-9-25(28(30(23)39-31)33(34,35)36)27-16-21-7-6-20(15-26(21)38-27)17-32(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,15-16H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium has a molecular weight of 947.20 g/mol, XLogP of 14.42, 10 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-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium is sourced from PubChem (CID 168736803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).