5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide

C28H31IrN2O2- — CID 146691033

IUPAC5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.[Ir]
InChIInChI=1S/C17H11N2.C11H20O2.Ir/c1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-7,9-10H,1H3;7,12H,1-6H3;/q-1;;
InChIKeyFCVJSOSCWMDSCC-UHFFFAOYSA-N
MW619.79 g/mol
LogP7.13
Rot. Bonds1

About 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide

5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide (PubChem CID 146691033) has the molecular formula C28H31IrN2O2- and a molecular weight of 619.79 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide.

Molecular Properties

Compound Name5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
PubChem CID146691033
Molecular FormulaC28H31IrN2O2-
Molecular Weight619.79 g/mol
Exact Mass620.20
IUPAC Name5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.[Ir]
InChIInChI=1S/C17H11N2.C11H20O2.Ir/c1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-7,9-10H,1H3;7,12H,1-6H3;/q-1;;
InChIKeyFCVJSOSCWMDSCC-UHFFFAOYSA-N
XLogP7.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
(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;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)
CID 58224667
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58892506
3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol
CID 58019467
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460776
(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
3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum
CID 58019486
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline
CID 59348507

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide?
The IUPAC name of 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide (CID 146691033) is 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide.
What is the SMILES notation for 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide?
The canonical SMILES for 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide is CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.[Ir].
What is the InChIKey of 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide?
The InChIKey is FCVJSOSCWMDSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N2.C11H20O2.Ir/c1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-7,9-10H,1H3;7,12H,1-6H3;/q-1;;.
What are the key properties of 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide?
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide has a molecular weight of 619.79 g/mol, XLogP of 7.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide is sourced from PubChem (CID 146691033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).