2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)

C48H44F6Ir2N2O4-2 — CID 157117883

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)
SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[3H]C.[3H]C.[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1
InChIInChI=1S/C19H12N.C17H14N.C5H2F6O2.C5H8O2.2CH4.2Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7;;;;/h1-9,11-13H;3-10H,1-2H3;1,12H;3,6H,1-2H3;2*1H4;;/q2*-1;;;;;;/i;;;;2*1T;;
InChIKeyABZQAUSZNCEHLZ-RRBVMCLHSA-N
MW1215.33 g/mol
LogP13.60
Rot. Bonds4

About 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)

2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane) (PubChem CID 157117883) has the molecular formula C48H44F6Ir2N2O4-2 and a molecular weight of 1215.33 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane).

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)
PubChem CID157117883
Molecular FormulaC48H44F6Ir2N2O4-2
Molecular Weight1215.33 g/mol
Exact Mass1216.26
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)
SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[3H]C.[3H]C.[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1
InChIInChI=1S/C19H12N.C17H14N.C5H2F6O2.C5H8O2.2CH4.2Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7;;;;/h1-9,11-13H;3-10H,1-2H3;1,12H;3,6H,1-2H3;2*1H4;;/q2*-1;;;;;;/i;;;;2*1T;;
InChIKeyABZQAUSZNCEHLZ-RRBVMCLHSA-N
XLogP13.60
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.33
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane) with MolForge

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Related Compounds

Bis(2-(3,5-dimethylphenyl)quinoline-C2,N')(acetylacetonato)iridium(III)
CID 145705857
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739179
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739237
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739261
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 57944228
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58162361
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
CID 59288700
2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium
CID 59859350
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane) (CID 157117883) is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane).
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane) is CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[3H]C.[3H]C.[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)?
The InChIKey is ABZQAUSZNCEHLZ-RRBVMCLHSA-N. The full InChI is InChI=1S/C19H12N.C17H14N.C5H2F6O2.C5H8O2.2CH4.2Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7;;;;/h1-9,11-13H;3-10H,1-2H3;1,12H;3,6H,1-2H3;2*1H4;;/q2*-1;;;;;;/i;;;;2*1T;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane)?
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane) has a molecular weight of 1215.33 g/mol, XLogP of 13.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(iridium);2-(3H-naphthalen-3-id-2-yl)quinoline;bis(tritiomethane) is sourced from PubChem (CID 157117883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).