[1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium

C56H71F3IrN2O2Si2-2 — CID 155637880

IUPAC[1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)(C)C)c1.[2H]c1cc2cc([Si](C)(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/C23H28NSi.C20H22NSi.C13H21F3O2.Ir/c1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;1-14-10-15(2)12-17(11-14)20-19-7-6-18(22(3,4)5)13-16(19)8-9-21-20;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-11,13-15H,1-7H3;6-11,13H,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i;9D;;
InChIKeyOOXSHMCYGJQEAV-YYFYKALUSA-N
MW1110.59 g/mol
LogP15.13
Rot. Bonds11

About [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium

[1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155637880) has the molecular formula C56H71F3IrN2O2Si2-2 and a molecular weight of 1110.59 g/mol. Its IUPAC name is [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID155637880
Molecular FormulaC56H71F3IrN2O2Si2-2
Molecular Weight1110.59 g/mol
Exact Mass1110.47
IUPAC Name[1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)(C)C)c1.[2H]c1cc2cc([Si](C)(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/C23H28NSi.C20H22NSi.C13H21F3O2.Ir/c1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;1-14-10-15(2)12-17(11-14)20-19-7-6-18(22(3,4)5)13-16(19)8-9-21-20;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-11,13-15H,1-7H3;6-11,13H,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i;9D;;
InChIKeyOOXSHMCYGJQEAV-YYFYKALUSA-N
XLogP15.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.59
LogP ≤ 515.13
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 [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;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
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(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
7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 135979147
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
CID 153466574
CID 153466574
CID 153466579
CID 153466579
(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 [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (CID 155637880) is [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)(C)C)c1.[2H]c1cc2cc([Si](C)(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].
What is the InChIKey of [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is OOXSHMCYGJQEAV-YYFYKALUSA-N. The full InChI is InChI=1S/C23H28NSi.C20H22NSi.C13H21F3O2.Ir/c1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;1-14-10-15(2)12-17(11-14)20-19-7-6-18(22(3,4)5)13-16(19)8-9-21-20;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-11,13-15H,1-7H3;6-11,13H,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i;9D;;.
What are the key properties of [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
[1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1110.59 g/mol, XLogP of 15.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155637880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).