8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

C39H37IrN3OS-2 — CID 168828554

IUPAC8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])(c1c(C)sc2cnc(-c3[c-]ccc4c3oc3nc(C)ccc34)cc12)C(C)(C)C.[Ir]
InChIInChI=1S/C25H23N2OS.C14H14N.Ir/c1-14-9-10-17-16-7-6-8-18(23(16)28-24(17)27-14)21-11-19-20(12-25(3,4)5)15(2)29-22(19)13-26-21;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-7,9-11,13H,12H2,1-5H3;4-6,8-9H,1-3H3;/q2*-1;/i12D2;;
InChIKeyXIWZSIBQPYMAEB-ZGJYSPQCSA-N
MW790.04 g/mol
LogP10.73
Rot. Bonds3

About 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 168828554) has the molecular formula C39H37IrN3OS-2 and a molecular weight of 790.04 g/mol. Its IUPAC name is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
PubChem CID168828554
Molecular FormulaC39H37IrN3OS-2
Molecular Weight790.04 g/mol
Exact Mass790.24
IUPAC Name8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])(c1c(C)sc2cnc(-c3[c-]ccc4c3oc3nc(C)ccc34)cc12)C(C)(C)C.[Ir]
InChIInChI=1S/C25H23N2OS.C14H14N.Ir/c1-14-9-10-17-16-7-6-8-18(23(16)28-24(17)27-14)21-11-19-20(12-25(3,4)5)15(2)29-22(19)13-26-21;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-7,9-11,13H,12H2,1-5H3;4-6,8-9H,1-3H3;/q2*-1;/i12D2;;
InChIKeyXIWZSIBQPYMAEB-ZGJYSPQCSA-N
XLogP10.73
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.04
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;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;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828462
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828881
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)thieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828555
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 168828279
8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-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 168828458
8-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]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 168828404
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168829040
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828704
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168830000
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829698
8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452635

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?
The IUPAC name of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-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 168828554) is 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.
What is the SMILES notation for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?
The canonical SMILES for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])(c1c(C)sc2cnc(-c3[c-]ccc4c3oc3nc(C)ccc34)cc12)C(C)(C)C.[Ir].
What is the InChIKey of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is XIWZSIBQPYMAEB-ZGJYSPQCSA-N. The full InChI is InChI=1S/C25H23N2OS.C14H14N.Ir/c1-14-9-10-17-16-7-6-8-18(23(16)28-24(17)27-14)21-11-19-20(12-25(3,4)5)15(2)29-22(19)13-26-21;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-7,9-11,13H,12H2,1-5H3;4-6,8-9H,1-3H3;/q2*-1;/i12D2;;.
What are the key properties of 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?
8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 790.04 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 168828554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).