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

C55H69F3IrN2O2Si2-2 — CID 162459163

IUPACbis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-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.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c([Si](C)(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c([Si](C)(C)C)cc2c1[2H].[Ir]
InChIInChI=1S/2C21H24NSi.C13H21F3O2.Ir/c2*1-14-9-15(2)11-18(10-14)21-19-12-16(3)20(23(4,5)6)13-17(19)7-8-22-21;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-10,12-13H,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*7D,8D;;
InChIKeyJGHKLPZDKYQDNE-JUZUXFQWSA-N
MW1099.58 g/mol
LogP14.75
Rot. Bonds11

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

bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 162459163) has the molecular formula C55H69F3IrN2O2Si2-2 and a molecular weight of 1099.58 g/mol. Its IUPAC name is bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Namebis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID162459163
Molecular FormulaC55H69F3IrN2O2Si2-2
Molecular Weight1099.58 g/mol
Exact Mass1099.47
IUPAC Namebis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-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.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c([Si](C)(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c([Si](C)(C)C)cc2c1[2H].[Ir]
InChIInChI=1S/2C21H24NSi.C13H21F3O2.Ir/c2*1-14-9-15(2)11-18(10-14)21-19-12-16(3)20(23(4,5)6)13-17(19)7-8-22-21;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-10,12-13H,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*7D,8D;;
InChIKeyJGHKLPZDKYQDNE-JUZUXFQWSA-N
XLogP14.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.58
LogP ≤ 514.75
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 bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (CID 162459163) is bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-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([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-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.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c([Si](C)(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c([Si](C)(C)C)cc2c1[2H].[Ir].
What is the InChIKey of bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is JGHKLPZDKYQDNE-JUZUXFQWSA-N. The full InChI is InChI=1S/2C21H24NSi.C13H21F3O2.Ir/c2*1-14-9-15(2)11-18(10-14)21-19-12-16(3)20(23(4,5)6)13-17(19)7-8-22-21;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*7-10,12-13H,1-6H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*7D,8D;;.
What are the key properties of bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1099.58 g/mol, XLogP of 14.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162459163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).