3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium

C30H38IrNO2- — CID 153463281

IUPAC3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
SMILESCCC(C)(C)/C(O)=C/C(=O)C(C)(C)C.CCc1cc(C)[c-]c(-c2cc3ccccc3cn2)c1.[Ir]
InChIInChI=1S/C18H16N.C12H22O2.Ir/c1-3-14-8-13(2)9-17(10-14)18-11-15-6-4-5-7-16(15)12-19-18;1-7-12(5,6)10(14)8-9(13)11(2,3)4;/h4-8,10-12H,3H2,1-2H3;8,14H,7H2,1-6H3;/q-1;;/b;10-8-;
InChIKeyQAHPZMMZMYLVDS-VINONVIGSA-N
MW636.86 g/mol
LogP8.05
Rot. Bonds5

About 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium

3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium (PubChem CID 153463281) has the molecular formula C30H38IrNO2- and a molecular weight of 636.86 g/mol. Its IUPAC name is 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium.

Molecular Properties

Compound Name3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
PubChem CID153463281
Molecular FormulaC30H38IrNO2-
Molecular Weight636.86 g/mol
Exact Mass637.25
IUPAC Name3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
SMILESCCC(C)(C)/C(O)=C/C(=O)C(C)(C)C.CCc1cc(C)[c-]c(-c2cc3ccccc3cn2)c1.[Ir]
InChIInChI=1S/C18H16N.C12H22O2.Ir/c1-3-14-8-13(2)9-17(10-14)18-11-15-6-4-5-7-16(15)12-19-18;1-7-12(5,6)10(14)8-9(13)11(2,3)4;/h4-8,10-12H,3H2,1-2H3;8,14H,7H2,1-6H3;/q-1;;/b;10-8-;
InChIKeyQAHPZMMZMYLVDS-VINONVIGSA-N
XLogP8.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 58.05
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-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153463390
3-(3-ethyl-5-pentan-3-ylbenzene-2-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463547
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline
CID 153463228
2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463288
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
4-(3,5-dimethylbenzene-6-id-1-yl)-2-ethylnaphtho[2,1-h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692446
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline
CID 153460664
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 156675645
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693317
2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463552

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium?
The IUPAC name of 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium (CID 153463281) is 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium.
What is the SMILES notation for 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium?
The canonical SMILES for 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium is CCC(C)(C)/C(O)=C/C(=O)C(C)(C)C.CCc1cc(C)[c-]c(-c2cc3ccccc3cn2)c1.[Ir].
What is the InChIKey of 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium?
The InChIKey is QAHPZMMZMYLVDS-VINONVIGSA-N. The full InChI is InChI=1S/C18H16N.C12H22O2.Ir/c1-3-14-8-13(2)9-17(10-14)18-11-15-6-4-5-7-16(15)12-19-18;1-7-12(5,6)10(14)8-9(13)11(2,3)4;/h4-8,10-12H,3H2,1-2H3;8,14H,7H2,1-6H3;/q-1;;/b;10-8-;.
What are the key properties of 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium?
3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium has a molecular weight of 636.86 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium is sourced from PubChem (CID 153463281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).