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

C37H44IrNO3S- — CID 168830011

IUPAC2-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NOS.C13H24O2.Ir/c1-24(2,3)14-15-9-11-25-20(13-15)18-6-4-5-16-17-7-8-21-19(10-12-27-21)23(17)26-22(16)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-5,7-13H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i14D2;;
InChIKeyZXLMDECFBXTQCH-QGYQQWOHSA-N
MW777.06 g/mol
LogP11.12
Rot. Bonds9

About 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

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 (PubChem CID 168830011) has the molecular formula C37H44IrNO3S- and a molecular weight of 777.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID168830011
Molecular FormulaC37H44IrNO3S-
Molecular Weight777.06 g/mol
Exact Mass777.28
IUPAC Name2-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NOS.C13H24O2.Ir/c1-24(2,3)14-15-9-11-25-20(13-15)18-6-4-5-16-17-7-8-21-19(10-12-27-21)23(17)26-22(16)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-5,7-13H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i14D2;;
InChIKeyZXLMDECFBXTQCH-QGYQQWOHSA-N
XLogP11.12
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 511.12
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 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 with MolForge

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Related Compounds

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)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
4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170518831
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
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine
CID 172504501
(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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829462
(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
CID 176749047
CID 176749047
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine
CID 168829683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)c1)C(C)(C)C.[Ir].
What is the InChIKey of 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?
The InChIKey is ZXLMDECFBXTQCH-QGYQQWOHSA-N. The full InChI is InChI=1S/C24H20NOS.C13H24O2.Ir/c1-24(2,3)14-15-9-11-25-20(13-15)18-6-4-5-16-17-7-8-21-19(10-12-27-21)23(17)26-22(16)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-5,7-13H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i14D2;;.
What are the key properties of 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?
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 has a molecular weight of 777.06 g/mol, XLogP of 11.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168830011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).