(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium

C51H59F3IrN2O2Si-2 — CID 155637954

IUPAC(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(C)(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H22NSi.C17H14N.C14H23F3O2.Ir/c1-14-10-15(2)12-17(11-14)20-19-7-6-18(22(3,4)5)13-16(19)8-9-21-20;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-5-10(6-2)11(18)8-12(19)13(4,7-3)9-14(15,16)17;/h6-11,13H,1-5H3;3-10H,1-2H3;8,10,19H,5-7,9H2,1-4H3;/q2*-1;;/b;;12-8-;
InChIKeyIEKUIBIDLDMBBO-ZWIRAJHZSA-N
MW1009.34 g/mol
LogP13.98
Rot. Bonds10

About (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium

(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium (PubChem CID 155637954) has the molecular formula C51H59F3IrN2O2Si-2 and a molecular weight of 1009.34 g/mol. Its IUPAC name is (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
PubChem CID155637954
Molecular FormulaC51H59F3IrN2O2Si-2
Molecular Weight1009.34 g/mol
Exact Mass1009.39
IUPAC Name(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(C)(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H22NSi.C17H14N.C14H23F3O2.Ir/c1-14-10-15(2)12-17(11-14)20-19-7-6-18(22(3,4)5)13-16(19)8-9-21-20;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-5-10(6-2)11(18)8-12(19)13(4,7-3)9-14(15,16)17;/h6-11,13H,1-5H3;3-10H,1-2H3;8,10,19H,5-7,9H2,1-4H3;/q2*-1;;/b;;12-8-;
InChIKeyIEKUIBIDLDMBBO-ZWIRAJHZSA-N
XLogP13.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.34
LogP ≤ 513.98
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium with MolForge

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;2-phenylpyridine
CID 59859337
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859365
iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-phenylisoquinoline
CID 59859370
1,1,1,2,2,3,3-Heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 147792512
3,7-Diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium
CID 148489878
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 153474937
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474943
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153474955

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium?
The IUPAC name of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium (CID 155637954) is (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium?
The canonical SMILES for (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium?
The InChIKey is IEKUIBIDLDMBBO-ZWIRAJHZSA-N. The full InChI is InChI=1S/C20H22NSi.C17H14N.C14H23F3O2.Ir/c1-14-10-15(2)12-17(11-14)20-19-7-6-18(22(3,4)5)13-16(19)8-9-21-20;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-5-10(6-2)11(18)8-12(19)13(4,7-3)9-14(15,16)17;/h6-11,13H,1-5H3;3-10H,1-2H3;8,10,19H,5-7,9H2,1-4H3;/q2*-1;;/b;;12-8-;.
What are the key properties of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium?
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium has a molecular weight of 1009.34 g/mol, XLogP of 13.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium is sourced from PubChem (CID 155637954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).