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

C59H77F3IrN2O2Si2-2 — CID 155637844

IUPACbis([1-(3-tert-butyl-5-methylbenzene-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.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/2C23H28NSi.C13H21F3O2.Ir/c2*1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*8-11,13-15H,1-7H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;
InChIKeyHOKAICHQCVZYJH-NFRCOEJJSA-N
MW1151.66 g/mol
LogP16.12
Rot. Bonds11

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

bis([1-(3-tert-butyl-5-methylbenzene-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 155637844) has the molecular formula C59H77F3IrN2O2Si2-2 and a molecular weight of 1151.66 g/mol. Its IUPAC name is bis([1-(3-tert-butyl-5-methylbenzene-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 Namebis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID155637844
Molecular FormulaC59H77F3IrN2O2Si2-2
Molecular Weight1151.66 g/mol
Exact Mass1151.51
IUPAC Namebis([1-(3-tert-butyl-5-methylbenzene-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.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/2C23H28NSi.C13H21F3O2.Ir/c2*1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*8-11,13-15H,1-7H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;
InChIKeyHOKAICHQCVZYJH-NFRCOEJJSA-N
XLogP16.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.66
LogP ≤ 516.12
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'}

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Related Compounds

(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
(Z)-4-hydroxypent-3-en-2-one;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 59476032
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 59476037
(Z)-4-hydroxypent-3-en-2-one;iridium;1-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 59476039
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 60026119
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
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153311973
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

Frequently Asked Questions

What is the IUPAC name of bis([1-(3-tert-butyl-5-methylbenzene-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 bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (CID 155637844) is bis([1-(3-tert-butyl-5-methylbenzene-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 bis([1-(3-tert-butyl-5-methylbenzene-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 bis([1-(3-tert-butyl-5-methylbenzene-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.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)(C)C)c1.[Ir].
What is the InChIKey of bis([1-(3-tert-butyl-5-methylbenzene-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 HOKAICHQCVZYJH-NFRCOEJJSA-N. The full InChI is InChI=1S/2C23H28NSi.C13H21F3O2.Ir/c2*1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*8-11,13-15H,1-7H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;.
What are the key properties of bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
bis([1-(3-tert-butyl-5-methylbenzene-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 1151.66 g/mol, XLogP of 16.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-(3-tert-butyl-5-methylbenzene-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 155637844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).