6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium

C35H38F6IrNO2S- — CID 156665172

IUPAC6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium
SMILESCCC(C)(CC)/C(O)=C/C(=O)C(F)(F)F.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)c(C(F)(F)F)sc23)cc(C)c1.[Ir]
InChIInChI=1S/C25H23F3NS.C10H15F3O2.Ir/c1-14-10-15(2)12-16(11-14)21-17-6-7-18-20(13-24(3,4)5)23(25(26,27)28)30-22(18)19(17)8-9-29-21;1-4-9(3,5-2)7(14)6-8(15)10(11,12)13;/h6-11H,13H2,1-5H3;6,14H,4-5H2,1-3H3;/q-1;;/b;7-6-;
InChIKeySTBBJACOIGVOAJ-IICHUWEQSA-N
MW842.97 g/mol
LogP11.52
Rot. Bonds6

About 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium

6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium (PubChem CID 156665172) has the molecular formula C35H38F6IrNO2S- and a molecular weight of 842.97 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium.

Molecular Properties

Compound Name6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium
PubChem CID156665172
Molecular FormulaC35H38F6IrNO2S-
Molecular Weight842.97 g/mol
Exact Mass843.22
IUPAC Name6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium
SMILESCCC(C)(CC)/C(O)=C/C(=O)C(F)(F)F.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)c(C(F)(F)F)sc23)cc(C)c1.[Ir]
InChIInChI=1S/C25H23F3NS.C10H15F3O2.Ir/c1-14-10-15(2)12-16(11-14)21-17-6-7-18-20(13-24(3,4)5)23(25(26,27)28)30-22(18)19(17)8-9-29-21;1-4-9(3,5-2)7(14)6-8(15)10(11,12)13;/h6-11H,13H2,1-5H3;6,14H,4-5H2,1-3H3;/q-1;;/b;7-6-;
InChIKeySTBBJACOIGVOAJ-IICHUWEQSA-N
XLogP11.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;iridium
CID 166018618
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium
CID 153474940
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 168736879
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,5,5-tetramethylcyclohexyl)naphtho[2,1-f]isoquinoline;iridium
CID 166015666
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736
6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171579026
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620592
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589479
4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154589518
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-f]isoquinoline;iridium
CID 156665193

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium?
The IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium (CID 156665172) is 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium.
What is the SMILES notation for 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium?
The canonical SMILES for 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium is CCC(C)(CC)/C(O)=C/C(=O)C(F)(F)F.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)c(C(F)(F)F)sc23)cc(C)c1.[Ir].
What is the InChIKey of 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium?
The InChIKey is STBBJACOIGVOAJ-IICHUWEQSA-N. The full InChI is InChI=1S/C25H23F3NS.C10H15F3O2.Ir/c1-14-10-15(2)12-16(11-14)21-17-6-7-18-20(13-24(3,4)5)23(25(26,27)28)30-22(18)19(17)8-9-29-21;1-4-9(3,5-2)7(14)6-8(15)10(11,12)13;/h6-11H,13H2,1-5H3;6,14H,4-5H2,1-3H3;/q-1;;/b;7-6-;.
What are the key properties of 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium?
6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium has a molecular weight of 842.97 g/mol, XLogP of 11.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium is sourced from PubChem (CID 156665172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).