(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

C38H47IrN2O2S- — CID 164783170

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncc(C#N)c3c2sc2c(CC(C)(C)C)cccc23)cc(C)c1.[Ir]
InChIInChI=1S/C25H23N2S.C13H24O2.Ir/c1-15-9-16(2)11-18(10-15)22-24-21(19(13-26)14-27-22)20-8-6-7-17(23(20)28-24)12-25(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,14H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJSZYWGJWWQFDJL-DZTQYQPZSA-N
MW788.09 g/mol
LogP10.86
Rot. Bonds9

About (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

(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 (PubChem CID 164783170) has the molecular formula C38H47IrN2O2S- and a molecular weight of 788.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164783170
Molecular FormulaC38H47IrN2O2S-
Molecular Weight788.09 g/mol
Exact Mass788.30
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncc(C#N)c3c2sc2c(CC(C)(C)C)cccc23)cc(C)c1.[Ir]
InChIInChI=1S/C25H23N2S.C13H24O2.Ir/c1-15-9-16(2)11-18(10-15)22-24-21(19(13-26)14-27-22)20-8-6-7-17(23(20)28-24)12-25(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,14H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJSZYWGJWWQFDJL-DZTQYQPZSA-N
XLogP10.86
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.09
LogP ≤ 510.86
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'}

Analyze (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 with MolForge

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Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703012
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-trimethylazanium;iridium
CID 164783344
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-f]isoquinoline;iridium
CID 156665193
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium
CID 153484544
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;iridium
CID 153428522
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;iridium
CID 156665203
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-17-thia-4,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium
CID 164939821
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
CID 164705043
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-(4-phenylphenyl)thieno[3,2-d]pyrimidine;iridium
CID 164703237
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
4-deuterio-7-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164705012
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;iridium
CID 164703078

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncc(C#N)c3c2sc2c(CC(C)(C)C)cccc23)cc(C)c1.[Ir].
What is the InChIKey of (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?
The InChIKey is JSZYWGJWWQFDJL-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H23N2S.C13H24O2.Ir/c1-15-9-16(2)11-18(10-15)22-24-21(19(13-26)14-27-22)20-8-6-7-17(23(20)28-24)12-25(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,14H,12H2,1-5H3;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;1-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile;iridium?
(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 has a molecular weight of 788.09 g/mol, XLogP of 10.86, 9 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;1-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile;iridium is sourced from PubChem (CID 164783170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).