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

C32H22IrN2OS-2 — CID 168829933

IUPACiridium;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
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4cc(C)sc4cc23)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C20H12NOS.C12H10N.Ir/c1-12-9-13-10-18-16(11-19(13)23-12)14-5-4-6-15(20(14)22-18)17-7-2-3-8-21-17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-11H,1H3;2-5,7-9H,1H3;/q2*-1;/i2D,3D,7D,8D;;
InChIKeyNOLXYZIHAUWBGW-WBMRDMHDSA-N
MW678.85 g/mol
LogP8.83
Rot. Bonds2

About 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

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 (PubChem CID 168829933) has the molecular formula C32H22IrN2OS-2 and a molecular weight of 678.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID168829933
Molecular FormulaC32H22IrN2OS-2
Molecular Weight678.85 g/mol
Exact Mass679.13
IUPAC Nameiridium;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
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4cc(C)sc4cc23)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C20H12NOS.C12H10N.Ir/c1-12-9-13-10-18-16(11-19(13)23-12)14-5-4-6-15(20(14)22-18)17-7-2-3-8-21-17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-11H,1H3;2-5,7-9H,1H3;/q2*-1;/i2D,3D,7D,8D;;
InChIKeyNOLXYZIHAUWBGW-WBMRDMHDSA-N
XLogP8.83
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.85
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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

2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine
CID 168829834
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587720
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)pyridine
CID 168829433
2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829924
iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 154588177
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
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
CID 159166541
CID 159166541
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4cc(C)sc4cc23)c([2H])c([2H])c1[2H].[Ir].
What is the InChIKey of 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?
The InChIKey is NOLXYZIHAUWBGW-WBMRDMHDSA-N. The full InChI is InChI=1S/C20H12NOS.C12H10N.Ir/c1-12-9-13-10-18-16(11-19(13)23-12)14-5-4-6-15(20(14)22-18)17-7-2-3-8-21-17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-11H,1H3;2-5,7-9H,1H3;/q2*-1;/i2D,3D,7D,8D;;.
What are the key properties of 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?
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 has a molecular weight of 678.85 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168829933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).