2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine

C44H38IrN2OS-2 — CID 168829437

IUPAC2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1cc(-c2[c-]ccc3c2oc2c3ccc3ccsc32)ncc1-c1c(C)cccc1C)C(C)(C)C.[Ir]
InChIInChI=1S/C32H28NOS.C12H10N.Ir/c1-19-8-6-9-20(2)28(19)26-18-33-27(16-22(26)17-32(3,4)5)25-11-7-10-23-24-13-12-21-14-15-35-31(21)30(24)34-29(23)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-16,18H,17H2,1-5H3;2-5,7-9H,1H3;/q2*-1;/i17D2;;
InChIKeyPQIYTWZABGWUDK-MXXAFVANSA-N
MW837.10 g/mol
LogP12.39
Rot. Bonds4

About 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine

2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829437) has the molecular formula C44H38IrN2OS-2 and a molecular weight of 837.10 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168829437
Molecular FormulaC44H38IrN2OS-2
Molecular Weight837.10 g/mol
Exact Mass837.25
IUPAC Name2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1cc(-c2[c-]ccc3c2oc2c3ccc3ccsc32)ncc1-c1c(C)cccc1C)C(C)(C)C.[Ir]
InChIInChI=1S/C32H28NOS.C12H10N.Ir/c1-19-8-6-9-20(2)28(19)26-18-33-27(16-22(26)17-32(3,4)5)25-11-7-10-23-24-13-12-21-14-15-35-31(21)30(24)34-29(23)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-16,18H,17H2,1-5H3;2-5,7-9H,1H3;/q2*-1;/i17D2;;
InChIKeyPQIYTWZABGWUDK-MXXAFVANSA-N
XLogP12.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.10
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)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

2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
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
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829704
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
CID 168829322
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[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829490
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine
CID 168829963
4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829280
8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168828852
2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168827885
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522654
2-(2,6-dimethylphenyl)-8-(5-ethyl-4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168827816

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine (CID 168829437) is 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1cc(-c2[c-]ccc3c2oc2c3ccc3ccsc32)ncc1-c1c(C)cccc1C)C(C)(C)C.[Ir].
What is the InChIKey of 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is PQIYTWZABGWUDK-MXXAFVANSA-N. The full InChI is InChI=1S/C32H28NOS.C12H10N.Ir/c1-19-8-6-9-20(2)28(19)26-18-33-27(16-22(26)17-32(3,4)5)25-11-7-10-23-24-13-12-21-14-15-35-31(21)30(24)34-29(23)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-16,18H,17H2,1-5H3;2-5,7-9H,1H3;/q2*-1;/i17D2;;.
What are the key properties of 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine?
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 837.10 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).