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

C55H69F3IrN2O2Si2-2 — CID 155637823

IUPAC(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.CCc1cc(C)[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)c1.CCc1cc(C)[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)c1.[Ir]
InChIInChI=1S/2C21H24NSi.C13H21F3O2.Ir/c2*1-6-16-11-15(2)12-18(13-16)21-20-8-7-19(23(3,4)5)14-17(20)9-10-22-21;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-11,13-14H,6H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;
InChIKeyBEMCCRHDIXKDQH-NFRCOEJJSA-N
MW1095.55 g/mol
LogP14.65
Rot. Bonds13

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

(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium (PubChem CID 155637823) has the molecular formula C55H69F3IrN2O2Si2-2 and a molecular weight of 1095.55 g/mol. Its IUPAC name is (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
PubChem CID155637823
Molecular FormulaC55H69F3IrN2O2Si2-2
Molecular Weight1095.55 g/mol
Exact Mass1095.45
IUPAC Name(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.CCc1cc(C)[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)c1.CCc1cc(C)[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)c1.[Ir]
InChIInChI=1S/2C21H24NSi.C13H21F3O2.Ir/c2*1-6-16-11-15(2)12-18(13-16)21-20-8-7-19(23(3,4)5)14-17(20)9-10-22-21;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-11,13-14H,6H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;
InChIKeyBEMCCRHDIXKDQH-NFRCOEJJSA-N
XLogP14.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.55
LogP ≤ 514.65
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-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium with MolForge

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Related Compounds

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
(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
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 (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium?
The IUPAC name of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium (CID 155637823) is (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium.
What is the SMILES notation for (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium?
The canonical SMILES for (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.CCc1cc(C)[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)c1.CCc1cc(C)[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium?
The InChIKey is BEMCCRHDIXKDQH-NFRCOEJJSA-N. The full InChI is InChI=1S/2C21H24NSi.C13H21F3O2.Ir/c2*1-6-16-11-15(2)12-18(13-16)21-20-8-7-19(23(3,4)5)14-17(20)9-10-22-21;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-11,13-14H,6H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;.
What are the key properties of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium?
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium has a molecular weight of 1095.55 g/mol, XLogP of 14.65, 13 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-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium is sourced from PubChem (CID 155637823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).