4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C29H36IrNO2- — CID 58892506

IUPAC4,7-dimethyl-1-(2-methylbenzene-6-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.Cc1ccc2c(C)cnc(-c3[c-]cccc3C)c2c1.[Ir]
InChIInChI=1S/C18H16N.C11H20O2.Ir/c1-12-8-9-15-14(3)11-19-18(17(15)10-12)16-7-5-4-6-13(16)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-6,8-11H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyXHKXWLSPRMJLHW-HXIBTQJOSA-N
MW622.83 g/mol
LogP7.71
Rot. Bonds2

About 4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 58892506) has the molecular formula C29H36IrNO2- and a molecular weight of 622.83 g/mol. Its IUPAC name is 4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID58892506
Molecular FormulaC29H36IrNO2-
Molecular Weight622.83 g/mol
Exact Mass623.24
IUPAC Name4,7-dimethyl-1-(2-methylbenzene-6-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.Cc1ccc2c(C)cnc(-c3[c-]cccc3C)c2c1.[Ir]
InChIInChI=1S/C18H16N.C11H20O2.Ir/c1-12-8-9-15-14(3)11-19-18(17(15)10-12)16-7-5-4-6-13(16)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-6,8-11H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyXHKXWLSPRMJLHW-HXIBTQJOSA-N
XLogP7.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 57.71
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;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
(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
bis(4-hydroxypent-3-en-2-one);tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);7-methyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(2,4,5-trimethylbenzene-6-id-1-yl)isoquinoline;7-methyl-1-(3,4,5-trimethylbenzene-6-id-1-yl)isoquinoline
CID 160734834
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
CID 146691033
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
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
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
CID 162693196
CID 165170279
CID 165170279
bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);6-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 161214040
CID 165170264
CID 165170264

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 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) is 4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 4,7-dimethyl-1-(2-methylbenzene-6-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.Cc1ccc2c(C)cnc(-c3[c-]cccc3C)c2c1.[Ir].
What is the InChIKey of 4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is XHKXWLSPRMJLHW-HXIBTQJOSA-N. The full InChI is InChI=1S/C18H16N.C11H20O2.Ir/c1-12-8-9-15-14(3)11-19-18(17(15)10-12)16-7-5-4-6-13(16)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-6,8-11H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 622.83 g/mol, XLogP of 7.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 58892506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).