2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine

C32H29NOS — CID 168829660

IUPAC2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine
SMILESCc1cccc(C)c1-c1cnc(-c2cccc3c2oc2c4ccsc4ccc32)cc1CC(C)(C)C
InChIInChI=1S/C32H29NOS/c1-19-8-6-9-20(2)29(19)26-18-33-27(16-21(26)17-32(3,4)5)24-11-7-10-22-23-12-13-28-25(14-15-35-28)31(23)34-30(22)24/h6-16,18H,17H2,1-5H3
InChIKeyYFRPQNSMXIKLCZ-UHFFFAOYSA-N
MW475.66 g/mol
LogP9.74
Rot. Bonds3

About 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine

2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine (PubChem CID 168829660) has the molecular formula C32H29NOS and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine.

Molecular Properties

Compound Name2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine
PubChem CID168829660
Molecular FormulaC32H29NOS
Molecular Weight475.66 g/mol
Exact Mass475.20
IUPAC Name2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine
SMILESCc1cccc(C)c1-c1cnc(-c2cccc3c2oc2c4ccsc4ccc32)cc1CC(C)(C)C
InChIInChI=1S/C32H29NOS/c1-19-8-6-9-20(2)29(19)26-18-33-27(16-21(26)17-32(3,4)5)24-11-7-10-22-23-12-13-28-25(14-15-35-28)31(23)34-30(22)24/h6-16,18H,17H2,1-5H3
InChIKeyYFRPQNSMXIKLCZ-UHFFFAOYSA-N
XLogP9.74
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine with MolForge

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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-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
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
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-2,4-dimethyl-[1]benzofuro[2,3-f]isoquinoline
CID 172522663
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-[1]benzofuro[2,3-f]isoquinoline
CID 172522659
4,5-bis(2,2-dimethylpropyl)-2-(6-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridine
CID 158736294
4-(2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-[12-(trideuteriomethyl)-3,14-dioxa-22-thiahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-5-yl]pyridine
CID 167346394
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-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
CID 168829201
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168830085
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4-(2,2-dimethylpropyl)pyridine
CID 168829607

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine?
The IUPAC name of 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine (CID 168829660) is 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine.
What is the SMILES notation for 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine?
The canonical SMILES for 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine is Cc1cccc(C)c1-c1cnc(-c2cccc3c2oc2c4ccsc4ccc32)cc1CC(C)(C)C.
What is the InChIKey of 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine?
The InChIKey is YFRPQNSMXIKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NOS/c1-19-8-6-9-20(2)29(19)26-18-33-27(16-21(26)17-32(3,4)5)24-11-7-10-22-23-12-13-28-25(14-15-35-28)31(23)34-30(22)24/h6-16,18H,17H2,1-5H3.
What are the key properties of 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine?
2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine has a molecular weight of 475.66 g/mol, XLogP of 9.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 168829660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).