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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium

C50H55F3IrN2O2-2 — CID 155639265

IUPAC3-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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/C20H20N.C17H14N.C13H21F3O2.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h5-10,12-13H,1-4H3;3-10H,1-2H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i8D;;;
InChIKeyJVTVXAWTXFEWGH-PEMBYTPCSA-N
MW966.22 g/mol
LogP14.17
Rot. Bonds10

About 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium

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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium (PubChem CID 155639265) has the molecular formula C50H55F3IrN2O2-2 and a molecular weight of 966.22 g/mol. Its IUPAC name is 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium.

Molecular Properties

Compound Name3-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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
PubChem CID155639265
Molecular FormulaC50H55F3IrN2O2-2
Molecular Weight966.22 g/mol
Exact Mass966.39
IUPAC Name3-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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/C20H20N.C17H14N.C13H21F3O2.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h5-10,12-13H,1-4H3;3-10H,1-2H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i8D;;;
InChIKeyJVTVXAWTXFEWGH-PEMBYTPCSA-N
XLogP14.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.22
LogP ≤ 514.17
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
dysprosium(3+);tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);6-pyridin-2-yl-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene
CID 168351437
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
(Z)-4-hydroxypent-3-en-2-one;9-[2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole;platinum
CID 58401259
europium;1,10-phenanthroline;[(Z)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-1-ylbut-2-enylidene]oxidanium
CID 58660895
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;2-phenylpyridine
CID 59859337
2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859358
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859365
iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-phenylisoquinoline
CID 59859370

Frequently Asked Questions

What is the IUPAC name of 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium?
The IUPAC name of 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium (CID 155639265) is 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium.
What is the SMILES notation for 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium?
The canonical SMILES for 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].
What is the InChIKey of 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium?
The InChIKey is JVTVXAWTXFEWGH-PEMBYTPCSA-N. The full InChI is InChI=1S/C20H20N.C17H14N.C13H21F3O2.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h5-10,12-13H,1-4H3;3-10H,1-2H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i8D;;;.
What are the key properties of 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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium?
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;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium has a molecular weight of 966.22 g/mol, XLogP of 14.17, 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-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium is sourced from PubChem (CID 155639265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).