2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C23H24IrNO2- — CID 59546979

IUPAC2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[2H]C([2H])([2H])c1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C18H16N.C5H8O2.Ir/c1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-4(6)3-5(2)7;/h4-9,11H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;/i2D3,3D3;;
InChIKeyZONVBYCNCHWWRP-KOZUMNCBSA-N
MW544.70 g/mol
LogP5.66
Rot. Bonds4

About 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59546979) has the molecular formula C23H24IrNO2- and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59546979
Molecular FormulaC23H24IrNO2-
Molecular Weight544.70 g/mol
Exact Mass545.18
IUPAC Name2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[2H]C([2H])([2H])c1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C18H16N.C5H8O2.Ir/c1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-4(6)3-5(2)7;/h4-9,11H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;/i2D3,3D3;;
InChIKeyZONVBYCNCHWWRP-KOZUMNCBSA-N
XLogP5.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline
CID 176631221
5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
CID 159166986
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,6-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium)
CID 158797157
5-cyclobutyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cycloheptyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 158485270
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628524
2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628491
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline
CID 59288772
2-(3,4-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871347

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59546979) is 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[2H]C([2H])([2H])c1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C([2H])([2H])[2H])c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is ZONVBYCNCHWWRP-KOZUMNCBSA-N. The full InChI is InChI=1S/C18H16N.C5H8O2.Ir/c1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-4(6)3-5(2)7;/h4-9,11H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;/i2D3,3D3;;.
What are the key properties of 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 544.70 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59546979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).