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

C33H44IrNO2- — CID 153463547

IUPAC3-(3-ethyl-5-pentan-3-ylbenzene-2-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCc1[c-]c(-c2cc3ccccc3cn2)cc(C(CC)CC)c1.[Ir]
InChIInChI=1S/C22H24N.C11H20O2.Ir/c1-4-16-11-20(17(5-2)6-3)13-21(12-16)22-14-18-9-7-8-10-19(18)15-23-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-11,13-15,17H,4-6H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyZSYOVYGDOMKCEM-HXIBTQJOSA-N
MW678.94 g/mol
LogP9.26
Rot. Bonds6

About 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

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 (PubChem CID 153463547) has the molecular formula C33H44IrNO2- and a molecular weight of 678.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3-ethyl-5-pentan-3-ylbenzene-2-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID153463547
Molecular FormulaC33H44IrNO2-
Molecular Weight678.94 g/mol
Exact Mass679.30
IUPAC Name3-(3-ethyl-5-pentan-3-ylbenzene-2-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCc1[c-]c(-c2cc3ccccc3cn2)cc(C(CC)CC)c1.[Ir]
InChIInChI=1S/C22H24N.C11H20O2.Ir/c1-4-16-11-20(17(5-2)6-3)13-21(12-16)22-14-18-9-7-8-10-19(18)15-23-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-11,13-15,17H,4-6H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyZSYOVYGDOMKCEM-HXIBTQJOSA-N
XLogP9.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 59.26
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

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
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
2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463391
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
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
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
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium
CID 171746020
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 59348490
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCc1[c-]c(-c2cc3ccccc3cn2)cc(C(CC)CC)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is ZSYOVYGDOMKCEM-HXIBTQJOSA-N. The full InChI is InChI=1S/C22H24N.C11H20O2.Ir/c1-4-16-11-20(17(5-2)6-3)13-21(12-16)22-14-18-9-7-8-10-19(18)15-23-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-11,13-15,17H,4-6H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 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?
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 has a molecular weight of 678.94 g/mol, XLogP of 9.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153463547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).