(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)

C57H73F3IrN2O2Si2-2 — CID 155638269

IUPAC(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)
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)c1.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)C)c1.[Ir]
InChIInChI=1S/2C22H26NSi.C13H21F3O2.Ir/c2*1-15(2)18-11-16(3)12-19(13-18)22-21-8-7-20(24(4,5)6)14-17(21)9-10-23-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-11,13-15H,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;
InChIKeyKCTAGUHVAZZFJW-NFRCOEJJSA-N
MW1123.61 g/mol
LogP15.77
Rot. Bonds13

About (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)

(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane) (PubChem CID 155638269) has the molecular formula C57H73F3IrN2O2Si2-2 and a molecular weight of 1123.61 g/mol. Its IUPAC name is (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane).

Molecular Properties

Compound Name(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)
PubChem CID155638269
Molecular FormulaC57H73F3IrN2O2Si2-2
Molecular Weight1123.61 g/mol
Exact Mass1123.48
IUPAC Name(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)
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)c1.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)C)c1.[Ir]
InChIInChI=1S/2C22H26NSi.C13H21F3O2.Ir/c2*1-15(2)18-11-16(3)12-19(13-18)22-21-8-7-20(24(4,5)6)14-17(21)9-10-23-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-11,13-15H,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;
InChIKeyKCTAGUHVAZZFJW-NFRCOEJJSA-N
XLogP15.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.61
LogP ≤ 515.77
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)?
The IUPAC name of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane) (CID 155638269) is (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane).
What is the SMILES notation for (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)?
The canonical SMILES for (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane) 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)c1.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C(C)C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)?
The InChIKey is KCTAGUHVAZZFJW-NFRCOEJJSA-N. The full InChI is InChI=1S/2C22H26NSi.C13H21F3O2.Ir/c2*1-15(2)18-11-16(3)12-19(13-18)22-21-8-7-20(24(4,5)6)14-17(21)9-10-23-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-11,13-15H,1-6H3;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;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)?
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane) has a molecular weight of 1123.61 g/mol, XLogP of 15.77, 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;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane) is sourced from PubChem (CID 155638269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).