5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine

C33H31NOS — CID 168829219

IUPAC5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine
SMILESCc1cccc(C)c1-c1cc(-c2cccc3c2oc2ccc4sc(C)c(C)c4c23)ncc1C(C)(C)C
InChIInChI=1S/C33H31NOS/c1-18-10-8-11-19(2)29(18)24-16-26(34-17-25(24)33(5,6)7)22-12-9-13-23-31-27(35-32(22)23)14-15-28-30(31)20(3)21(4)36-28/h8-17H,1-7H3
InChIKeyNWJDGJWUFWKHSL-UHFFFAOYSA-N
MW489.68 g/mol
LogP10.06
Rot. Bonds2

About 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine

5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine (PubChem CID 168829219) has the molecular formula C33H31NOS and a molecular weight of 489.68 g/mol. Its IUPAC name is 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine.

Molecular Properties

Compound Name5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine
PubChem CID168829219
Molecular FormulaC33H31NOS
Molecular Weight489.68 g/mol
Exact Mass489.21
IUPAC Name5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine
SMILESCc1cccc(C)c1-c1cc(-c2cccc3c2oc2ccc4sc(C)c(C)c4c23)ncc1C(C)(C)C
InChIInChI=1S/C33H31NOS/c1-18-10-8-11-19(2)29(18)24-16-26(34-17-25(24)33(5,6)7)22-12-9-13-23-31-27(35-32(22)23)14-15-28-30(31)20(3)21(4)36-28/h8-17H,1-7H3
InChIKeyNWJDGJWUFWKHSL-UHFFFAOYSA-N
XLogP10.06
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)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-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine
CID 168829191
4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine
CID 168829853
2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
CID 168829201
5-tert-butyl-2-(2,3-dimethyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829098
5-tert-butyl-2-(2,3-dimethyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)-4-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829231
4,5-dimethyl-2-(2-methyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)pyridine
CID 168829555
2-(1,2-dimethyl-[1]benzothiolo[5,6-b][1]benzofuran-8-yl)-5-methylpyridine
CID 168829951
4-tert-butyl-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 168829388
2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine
CID 168829660
2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4,5-dimethylpyridine
CID 168829258
2-(1,2-dimethyl-[1]benzothiolo[5,6-b][1]benzofuran-8-yl)pyridine
CID 168829551
3-dibenzofuran-4-yl-[1]benzothiolo[3,2-c]pyridine
CID 170531478

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine?
The IUPAC name of 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine (CID 168829219) is 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine.
What is the SMILES notation for 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine?
The canonical SMILES for 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine is Cc1cccc(C)c1-c1cc(-c2cccc3c2oc2ccc4sc(C)c(C)c4c23)ncc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine?
The InChIKey is NWJDGJWUFWKHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NOS/c1-18-10-8-11-19(2)29(18)24-16-26(34-17-25(24)33(5,6)7)22-12-9-13-23-31-27(35-32(22)23)14-15-28-30(31)20(3)21(4)36-28/h8-17H,1-7H3.
What are the key properties of 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine?
5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine has a molecular weight of 489.68 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine is sourced from PubChem (CID 168829219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).