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

C34H33NOS — CID 168829191

IUPAC2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine
SMILESCc1cccc(C)c1-c1cc(-c2cccc3c2oc2c3ccc3sc(C)c(C)c32)ncc1CC(C)(C)C
InChIInChI=1S/C34H33NOS/c1-19-10-8-11-20(2)30(19)27-16-28(35-18-23(27)17-34(5,6)7)26-13-9-12-24-25-14-15-29-31(21(3)22(4)37-29)33(25)36-32(24)26/h8-16,18H,17H2,1-7H3
InChIKeyRNUVADCEVKQNHF-UHFFFAOYSA-N
MW503.71 g/mol
LogP10.35
Rot. Bonds3

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

2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine (PubChem CID 168829191) has the molecular formula C34H33NOS and a molecular weight of 503.71 g/mol. Its IUPAC name is 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine.

Molecular Properties

Compound Name2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine
PubChem CID168829191
Molecular FormulaC34H33NOS
Molecular Weight503.71 g/mol
Exact Mass503.23
IUPAC Name2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine
SMILESCc1cccc(C)c1-c1cc(-c2cccc3c2oc2c3ccc3sc(C)c(C)c32)ncc1CC(C)(C)C
InChIInChI=1S/C34H33NOS/c1-19-10-8-11-20(2)30(19)27-16-28(35-18-23(27)17-34(5,6)7)26-13-9-12-24-25-14-15-29-31(21(3)22(4)37-29)33(25)36-32(24)26/h8-16,18H,17H2,1-7H3
InChIKeyRNUVADCEVKQNHF-UHFFFAOYSA-N
XLogP10.35
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine
CID 168829660
5-tert-butyl-2-(1,2-dimethyl-[1]benzothiolo[5,4-b][1]benzofuran-7-yl)-4-(2,6-dimethylphenyl)pyridine
CID 168829219
2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
CID 168829201
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
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
4,5-bis(2,2-dimethylpropyl)-2-(6-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridine
CID 158736294
4-(1,1-dideuterio-2,2-dimethylpropyl)-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 168830000
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
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-2,4-dimethyl-[1]benzofuro[2,3-f]isoquinoline
CID 172522663
4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine
CID 168829853
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-[1]benzofuro[2,3-f]isoquinoline
CID 172522659
2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4,5-dimethylpyridine
CID 168829258

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine?
The IUPAC name of 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine (CID 168829191) is 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine.
What is the SMILES notation for 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine?
The canonical SMILES for 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine is Cc1cccc(C)c1-c1cc(-c2cccc3c2oc2c3ccc3sc(C)c(C)c32)ncc1CC(C)(C)C.
What is the InChIKey of 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine?
The InChIKey is RNUVADCEVKQNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NOS/c1-19-10-8-11-20(2)30(19)27-16-28(35-18-23(27)17-34(5,6)7)26-13-9-12-24-25-14-15-29-31(21(3)22(4)37-29)33(25)36-32(24)26/h8-16,18H,17H2,1-7H3.
What are the key properties of 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine?
2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine has a molecular weight of 503.71 g/mol, XLogP of 10.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 168829191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).