3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium

C50H56F2IrN2O2-2 — CID 162459382

IUPAC3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(C)(F)F.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[Ir]
InChIInChI=1S/2C18H16N.C14H24F2O2.Ir/c2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;/h2*4-10H,1-3H3;8,10-11,18H,5-7,9H2,1-4H3;/q2*-1;;/b;;13-8-;/i6D,7D;7D;;
InChIKeyRISBOVAJSNMSBD-FGDMLHHCSA-N
MW950.24 g/mol
LogP13.76
Rot. Bonds10

About 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium

3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium (PubChem CID 162459382) has the molecular formula C50H56F2IrN2O2-2 and a molecular weight of 950.24 g/mol. Its IUPAC name is 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium.

Molecular Properties

Compound Name3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
PubChem CID162459382
Molecular FormulaC50H56F2IrN2O2-2
Molecular Weight950.24 g/mol
Exact Mass950.41
IUPAC Name3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(C)(F)F.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[Ir]
InChIInChI=1S/2C18H16N.C14H24F2O2.Ir/c2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;/h2*4-10H,1-3H3;8,10-11,18H,5-7,9H2,1-4H3;/q2*-1;;/b;;13-8-;/i6D,7D;7D;;
InChIKeyRISBOVAJSNMSBD-FGDMLHHCSA-N
XLogP13.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.24
LogP ≤ 513.76
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'}

Analyze 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium with MolForge

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Related Compounds

[3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459257
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302
bis(6-(cyclopentylmethyl)-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 162459146
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
CID 162459301
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459309
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459207
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638827
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155639353
bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium
CID 155638247
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 162459282
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459221
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)
CID 157412989

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium?
The IUPAC name of 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium (CID 162459382) is 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium.
What is the SMILES notation for 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium?
The canonical SMILES for 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC(C)(F)F.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[Ir].
What is the InChIKey of 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium?
The InChIKey is RISBOVAJSNMSBD-FGDMLHHCSA-N. The full InChI is InChI=1S/2C18H16N.C14H24F2O2.Ir/c2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;/h2*4-10H,1-3H3;8,10-11,18H,5-7,9H2,1-4H3;/q2*-1;;/b;;13-8-;/i6D,7D;7D;;.
What are the key properties of 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium?
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium has a molecular weight of 950.24 g/mol, XLogP of 13.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium is sourced from PubChem (CID 162459382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).