3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium

C55H65F3IrN2O2-2 — CID 155639427

IUPAC3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(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(C(C)C)ccc2c(-c2[c-]c(C)cc(C(C)C)c2)n1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/C22H24N.C20H20N.C13H21F3O2.Ir/c1-14(2)17-6-7-21-18(12-17)8-9-23-22(21)20-11-16(5)10-19(13-20)15(3)4;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h6-10,12-15H,1-5H3;5-10,12-13H,1-4H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i9D;8D;;
InChIKeyHTTWIZFPYOICEA-HNVBIOSOSA-N
MW1037.36 g/mol
LogP16.11
Rot. Bonds12

About 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium

3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155639427) has the molecular formula C55H65F3IrN2O2-2 and a molecular weight of 1037.36 g/mol. Its IUPAC name is 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID155639427
Molecular FormulaC55H65F3IrN2O2-2
Molecular Weight1037.36 g/mol
Exact Mass1037.48
IUPAC Name3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(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(C(C)C)ccc2c(-c2[c-]c(C)cc(C(C)C)c2)n1.[2H]c1cc2cc(C(C)C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
InChIInChI=1S/C22H24N.C20H20N.C13H21F3O2.Ir/c1-14(2)17-6-7-21-18(12-17)8-9-23-22(21)20-11-16(5)10-19(13-20)15(3)4;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h6-10,12-15H,1-5H3;5-10,12-13H,1-4H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i9D;8D;;
InChIKeyHTTWIZFPYOICEA-HNVBIOSOSA-N
XLogP16.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.36
LogP ≤ 516.11
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+);5-methyl-2-(5-methyl-2-pyridinyl)pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343811
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
CID 57872702
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;3-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-phenylpyridine;platinum
CID 58401804
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
(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

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium (CID 155639427) is 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(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(C(C)C)ccc2c(-c2[c-]c(C)cc(C(C)C)c2)n1.[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;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is HTTWIZFPYOICEA-HNVBIOSOSA-N. The full InChI is InChI=1S/C22H24N.C20H20N.C13H21F3O2.Ir/c1-14(2)17-6-7-21-18(12-17)8-9-23-22(21)20-11-16(5)10-19(13-20)15(3)4;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h6-10,12-15H,1-5H3;5-10,12-13H,1-4H3;7,9-10,18H,4-6,8H2,1-3H3;/q2*-1;;/b;;12-7-;/i9D;8D;;.
What are the key properties of 3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium?
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1037.36 g/mol, XLogP of 16.11, 12 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;3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155639427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).