8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C38H47IrN2O3S- — CID 168828596

IUPAC8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nccc4c(C)c(C([2H])([2H])C(C)(C)C)sc34)[c-]ccc12.[Ir]
InChIInChI=1S/C25H23N2OS.C13H24O2.Ir/c1-14-9-10-18-17-7-6-8-19(22(17)28-24(18)27-14)21-23-16(11-12-26-21)15(2)20(29-23)13-25(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-12H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3,13D2;;
InChIKeyIMOWRENSABNBRO-NYKOYJCISA-N
MW809.12 g/mol
LogP11.13
Rot. Bonds10

About 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 168828596) has the molecular formula C38H47IrN2O3S- and a molecular weight of 809.12 g/mol. Its IUPAC name is 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID168828596
Molecular FormulaC38H47IrN2O3S-
Molecular Weight809.12 g/mol
Exact Mass809.33
IUPAC Name8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nccc4c(C)c(C([2H])([2H])C(C)(C)C)sc34)[c-]ccc12.[Ir]
InChIInChI=1S/C25H23N2OS.C13H24O2.Ir/c1-14-9-10-18-17-7-6-8-19(22(17)28-24(18)27-14)21-23-16(11-12-26-21)15(2)20(29-23)13-25(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-12H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3,13D2;;
InChIKeyIMOWRENSABNBRO-NYKOYJCISA-N
XLogP11.13
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.12
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168828954
8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[3,2-c]pyridin-4-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168828964
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-c]pyridin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168829000
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168829005
8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168828681
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 168828597
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828905
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828319
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828887
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168830011
bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 160991209
8-(2,3-dimethylthieno[2,3-c]pyridin-7-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828921

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 168828596) is 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nccc4c(C)c(C([2H])([2H])C(C)(C)C)sc34)[c-]ccc12.[Ir].
What is the InChIKey of 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is IMOWRENSABNBRO-NYKOYJCISA-N. The full InChI is InChI=1S/C25H23N2OS.C13H24O2.Ir/c1-14-9-10-18-17-7-6-8-19(22(17)28-24(18)27-14)21-23-16(11-12-26-21)15(2)20(29-23)13-25(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-12H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3,13D2;;.
What are the key properties of 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 809.12 g/mol, XLogP of 11.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 168828596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).