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

C47H49F3IrN2O2-2 — CID 162459273

IUPACbis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(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)c2ccccc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccccc2c1[2H].[Ir]
InChIInChI=1S/2C17H14N.C13H21F3O2.Ir/c2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*3-10H,1-2H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*7D,8D;;
InChIKeyJCAOORDYLYSCAT-JUZUXFQWSA-N
MW927.16 g/mol
LogP13.05
Rot. Bonds9

About bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(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)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 162459273) has the molecular formula C47H49F3IrN2O2-2 and a molecular weight of 927.16 g/mol. Its IUPAC name is bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(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)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID162459273
Molecular FormulaC47H49F3IrN2O2-2
Molecular Weight927.16 g/mol
Exact Mass927.36
IUPAC Namebis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(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)c2ccccc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccccc2c1[2H].[Ir]
InChIInChI=1S/2C17H14N.C13H21F3O2.Ir/c2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*3-10H,1-2H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i2*7D,8D;;
InChIKeyJCAOORDYLYSCAT-JUZUXFQWSA-N
XLogP13.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.16
LogP ≤ 513.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
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
Iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986606
(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
CID 59522746
CID 59522746
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine
CID 59859345
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;3-phenylisoquinoline
CID 60012465

Frequently Asked Questions

What is the IUPAC name of bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(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)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (CID 162459273) is bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(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)isoquinoline);(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)isoquinoline);(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)c2ccccc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccccc2c1[2H].[Ir].
What is the InChIKey of bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is JCAOORDYLYSCAT-JUZUXFQWSA-N. The full InChI is InChI=1S/2C17H14N.C13H21F3O2.Ir/c2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*3-10H,1-2H3;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)isoquinoline);(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)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 927.16 g/mol, XLogP of 13.05, 9 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)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162459273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).