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

C37H45IrN2O3S- — CID 168829005

IUPAC8-[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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2cnc(-c3[c-]ccc4c3oc3nc(C)ccc34)cc2s1)C(C)(C)C.[Ir]
InChIInChI=1S/C24H21N2OS.C13H24O2.Ir/c1-14-8-9-18-17-6-5-7-19(22(17)27-23(18)26-14)20-11-21-15(13-25-20)10-16(28-21)12-24(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-6,8-11,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i12D2;;
InChIKeyCPZMGZVHLLLVBG-BOZUKSPNSA-N
MW792.07 g/mol
LogP10.82
Rot. Bonds9

About 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

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 (PubChem CID 168829005) has the molecular formula C37H45IrN2O3S- and a molecular weight of 792.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID168829005
Molecular FormulaC37H45IrN2O3S-
Molecular Weight792.07 g/mol
Exact Mass792.29
IUPAC Name8-[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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2cnc(-c3[c-]ccc4c3oc3nc(C)ccc34)cc2s1)C(C)(C)C.[Ir]
InChIInChI=1S/C24H21N2OS.C13H24O2.Ir/c1-14-8-9-18-17-6-5-7-19(22(17)27-23(18)26-14)20-11-21-15(13-25-20)10-16(28-21)12-24(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-6,8-11,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i12D2;;
InChIKeyCPZMGZVHLLLVBG-BOZUKSPNSA-N
XLogP10.82
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.07
LogP ≤ 510.82
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)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 with MolForge

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Related Compounds

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)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
(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-[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
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
(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;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828462
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
10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779398
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
8-[2-(3,5-ditert-butylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626342
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2cnc(-c3[c-]ccc4c3oc3nc(C)ccc34)cc2s1)C(C)(C)C.[Ir].
What is the InChIKey of 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?
The InChIKey is CPZMGZVHLLLVBG-BOZUKSPNSA-N. The full InChI is InChI=1S/C24H21N2OS.C13H24O2.Ir/c1-14-8-9-18-17-6-5-7-19(22(17)27-23(18)26-14)20-11-21-15(13-25-20)10-16(28-21)12-24(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-6,8-11,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i12D2;;.
What are the key properties of 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?
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 has a molecular weight of 792.07 g/mol, XLogP of 10.82, 9 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)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 is sourced from PubChem (CID 168829005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).