7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C26H31IrN2O2- — CID 59515050

IUPAC7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(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.Cc1nc2c(n1C)-c1cccc3cc[c-]c-2c13.[Ir]
InChIInChI=1S/C15H11N2.C11H20O2.Ir/c1-9-16-14-11-7-3-5-10-6-4-8-12(13(10)11)15(14)17(9)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-6,8H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyUMFYNZNGSLGWBZ-HXIBTQJOSA-N
MW595.76 g/mol
LogP6.42
Rot. Bonds1

About 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 59515050) has the molecular formula C26H31IrN2O2- and a molecular weight of 595.76 g/mol. Its IUPAC name is 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID59515050
Molecular FormulaC26H31IrN2O2-
Molecular Weight595.76 g/mol
Exact Mass596.20
IUPAC Name7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(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.Cc1nc2c(n1C)-c1cccc3cc[c-]c-2c13.[Ir]
InChIInChI=1S/C15H11N2.C11H20O2.Ir/c1-9-16-14-11-7-3-5-10-6-4-8-12(13(10)11)15(14)17(9)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-6,8H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyUMFYNZNGSLGWBZ-HXIBTQJOSA-N
XLogP6.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 56.42
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'}

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Related Compounds

7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;platinum;pyridine-2-carboxylic acid
CID 59515025
(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
7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;7,8-dimethyl-2-(trifluoromethyl)-1H-acenaphthyleno[1,2-d]imidazol-1-ide;7,8-dimethyl-3-(trifluoromethyl)-1H-acenaphthyleno[1,2-d]imidazol-1-ide;2-fluoro-7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;3-fluoro-7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;pentakis(iridium)
CID 158586603
CID 164814322
CID 164814322
CID 164814935
CID 164814935
CID 164815303
CID 164815303
CID 165170279
CID 165170279
CID 164815199
CID 164815199
CID 162220643
CID 162220643
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
CID 146691033
(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
CID 164815434
CID 164815434

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 59515050) is 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(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.Cc1nc2c(n1C)-c1cccc3cc[c-]c-2c13.[Ir].
What is the InChIKey of 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is UMFYNZNGSLGWBZ-HXIBTQJOSA-N. The full InChI is InChI=1S/C15H11N2.C11H20O2.Ir/c1-9-16-14-11-7-3-5-10-6-4-8-12(13(10)11)15(14)17(9)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-6,8H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 595.76 g/mol, XLogP of 6.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 59515050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).