bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium

C63H69F3IrN2O2Si2-2 — CID 155638333

IUPACbis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(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]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/2C25H24NSi.C13H21F3O2.Ir/c2*1-18-14-19(2)16-21(15-18)25-24-11-10-23(17-20(24)12-13-26-25)27(3,4)22-8-6-5-7-9-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*5-15,17H,1-4H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*13D;;
InChIKeyASMVKGJKWMXPIF-LIEVPXHESA-N
MW1193.65 g/mol
LogP14.69
Rot. Bonds13

About bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium

bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155638333) has the molecular formula C63H69F3IrN2O2Si2-2 and a molecular weight of 1193.65 g/mol. Its IUPAC name is bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Namebis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID155638333
Molecular FormulaC63H69F3IrN2O2Si2-2
Molecular Weight1193.65 g/mol
Exact Mass1193.46
IUPAC Namebis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(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]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/2C25H24NSi.C13H21F3O2.Ir/c2*1-18-14-19(2)16-21(15-18)25-24-11-10-23(17-20(24)12-13-26-25)27(3,4)22-8-6-5-7-9-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*5-15,17H,1-4H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*13D;;
InChIKeyASMVKGJKWMXPIF-LIEVPXHESA-N
XLogP14.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.65
LogP ≤ 514.69
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-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (CID 155638333) is bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(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]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].
What is the InChIKey of bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is ASMVKGJKWMXPIF-LIEVPXHESA-N. The full InChI is InChI=1S/2C25H24NSi.C13H21F3O2.Ir/c2*1-18-14-19(2)16-21(15-18)25-24-11-10-23(17-20(24)12-13-26-25)27(3,4)22-8-6-5-7-9-22;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*5-15,17H,1-4H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*13D;;.
What are the key properties of bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1193.65 g/mol, XLogP of 14.69, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155638333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).