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

C41H41F3IrNO3S- — CID 168736814

IUPAC7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccccc5o4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C28H17F3NOS.C13H24O2.Ir/c1-15-11-16(2)13-18(12-15)25-27-20(9-10-32-25)19-7-8-21(24(26(19)34-27)28(29,30)31)23-14-17-5-3-4-6-22(17)33-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGDSMJDFNFHBZRP-DZTQYQPZSA-N
MW877.06 g/mol
LogP12.83
Rot. Bonds9

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

7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 168736814) has the molecular formula C41H41F3IrNO3S- and a molecular weight of 877.06 g/mol. Its IUPAC name is 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID168736814
Molecular FormulaC41H41F3IrNO3S-
Molecular Weight877.06 g/mol
Exact Mass877.24
IUPAC Name7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccccc5o4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C28H17F3NOS.C13H24O2.Ir/c1-15-11-16(2)13-18(12-15)25-27-20(9-10-32-25)19-7-8-21(24(26(19)34-27)28(29,30)31)23-14-17-5-3-4-6-22(17)33-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGDSMJDFNFHBZRP-DZTQYQPZSA-N
XLogP12.83
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.06
LogP ≤ 512.83
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
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
(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-[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-[7-(2,2-dimethylpropyl)dibenzofuran-3-yl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729425
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-6-methylhept-3-en-2-one
CID 164729441
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 168736814) is 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4cc5ccccc5o4)ccc23)cc(C)c1.[Ir].
What is the InChIKey of 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is GDSMJDFNFHBZRP-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H17F3NOS.C13H24O2.Ir/c1-15-11-16(2)13-18(12-15)25-27-20(9-10-32-25)19-7-8-21(24(26(19)34-27)28(29,30)31)23-14-17-5-3-4-6-22(17)33-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 877.06 g/mol, XLogP of 12.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 168736814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).