3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium

C31H40IrNO2- — CID 159492052

IUPAC3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C18H16N.C13H24O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-10H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;
InChIKeyFXWCORDISWVWPL-UHFFFAOYSA-N
MW650.88 g/mol
LogP8.49
Rot. Bonds8

About 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium

3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium (PubChem CID 159492052) has the molecular formula C31H40IrNO2- and a molecular weight of 650.88 g/mol. Its IUPAC name is 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium.

Molecular Properties

Compound Name3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
PubChem CID159492052
Molecular FormulaC31H40IrNO2-
Molecular Weight650.88 g/mol
Exact Mass651.27
IUPAC Name3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C18H16N.C13H24O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-10H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;
InChIKeyFXWCORDISWVWPL-UHFFFAOYSA-N
XLogP8.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.88
LogP ≤ 58.49
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

3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium
CID 159285910
5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655209
5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655065
4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166026649
3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium
CID 147424665
5-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156654958
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159893845
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639383
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
CID 164944944
5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 161049308

Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium?
The IUPAC name of 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium (CID 159492052) is 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium.
What is the SMILES notation for 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium?
The canonical SMILES for 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium is CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir].
What is the InChIKey of 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium?
The InChIKey is FXWCORDISWVWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C13H24O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-10H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;.
What are the key properties of 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium?
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium has a molecular weight of 650.88 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium is sourced from PubChem (CID 159492052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).