(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium

C42H47IrN4O2- — CID 162454758

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cc(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c(C)cc1C#N.[Ir]
InChIInChI=1S/C29H23N4.C13H24O2.Ir/c1-17-7-18(2)10-22(9-17)28-29(23-11-19(3)8-20(4)12-23)33-27(16-32-28)25-14-26(31-6)24(15-30)13-21(25)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-9,11-14,16H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFOYQRGGOCWKORM-DZTQYQPZSA-N
MW832.08 g/mol
LogP11.11
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium (PubChem CID 162454758) has the molecular formula C42H47IrN4O2- and a molecular weight of 832.08 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium
PubChem CID162454758
Molecular FormulaC42H47IrN4O2-
Molecular Weight832.08 g/mol
Exact Mass832.33
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cc(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c(C)cc1C#N.[Ir]
InChIInChI=1S/C29H23N4.C13H24O2.Ir/c1-17-7-18(2)10-22(9-17)28-29(23-11-19(3)8-20(4)12-23)33-27(16-32-28)25-14-26(31-6)24(15-30)13-21(25)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-9,11-14,16H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFOYQRGGOCWKORM-DZTQYQPZSA-N
XLogP11.11
TPSA91.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.08
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-(3-tert-butyl-5-methylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162454742
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;5-(3-isocyano-2-methylphenyl)-2-(3-methyl-5-propylbenzene-2-id-1-yl)-3-(3-methyl-5-propylphenyl)pyrazine
CID 176875114
2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 162454780
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(3-isocyano-2-methylphenyl)pyrazine;iridium
CID 162454757
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile;iridium
CID 164783170
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[3,2-c]pyridine;iridium
CID 155626803
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridine;iridium
CID 155626405
2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(2-ethyl-5-isocyanophenyl)pyrazine;2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-phenylphenyl)pyrazine;2-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-4-isocyanobenzonitrile;3-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-methylbenzonitrile;tetrakis(iridium);tetrakis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 159795427
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium
CID 164939590
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162459312

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium (CID 162454758) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cc(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c(C)cc1C#N.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium?
The InChIKey is FOYQRGGOCWKORM-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H23N4.C13H24O2.Ir/c1-17-7-18(2)10-22(9-17)28-29(23-11-19(3)8-20(4)12-23)33-27(16-32-28)25-14-26(31-6)24(15-30)13-21(25)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-9,11-14,16H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium has a molecular weight of 832.08 g/mol, XLogP of 11.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-isocyano-5-methylbenzonitrile;iridium is sourced from PubChem (CID 162454758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).