4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine

C34H26IrN2OS-2 — CID 168829911

IUPAC4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])c1cc(-c2[c-]ccc3c2oc2ccc4cc(C)sc4c23)ncc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C22H16NOS.C12H10N.Ir/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4,6-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i1D2,2D3;;
InChIKeyTZCFMUHINCEQLQ-JOTLNHQDSA-N
MW707.91 g/mol
LogP9.44
Rot. Bonds4

About 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine

4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829911) has the molecular formula C34H26IrN2OS-2 and a molecular weight of 707.91 g/mol. Its IUPAC name is 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168829911
Molecular FormulaC34H26IrN2OS-2
Molecular Weight707.91 g/mol
Exact Mass708.17
IUPAC Name4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])c1cc(-c2[c-]ccc3c2oc2ccc4cc(C)sc4c23)ncc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C22H16NOS.C12H10N.Ir/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4,6-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i1D2,2D3;;
InChIKeyTZCFMUHINCEQLQ-JOTLNHQDSA-N
XLogP9.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.91
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829554
iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine
CID 168829214
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829696
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830080
CID 176823271
CID 176823271
CID 176823192
CID 176823192
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-1-yl]silane
CID 155608578
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine
CID 168829580
iridium;5-methyl-2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2-methyl-7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)pyridine
CID 168829933
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803

Frequently Asked Questions

What is the IUPAC name of 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine (CID 168829911) is 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])c1cc(-c2[c-]ccc3c2oc2ccc4cc(C)sc4c23)ncc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is TZCFMUHINCEQLQ-JOTLNHQDSA-N. The full InChI is InChI=1S/C22H16NOS.C12H10N.Ir/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4,6-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;/i1D2,2D3;;.
What are the key properties of 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine?
4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 707.91 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).