4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine

C31H24F3NOS — CID 165168086

IUPAC4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)Cc1ccc(-c2cc(-c3cc4oc5ccccc5c4c4ccccc34)ncc2C(F)(F)F)s1
InChIInChI=1S/C31H24F3NOS/c1-30(2,3)16-18-12-13-28(37-18)23-14-25(35-17-24(23)31(32,33)34)22-15-27-29(20-9-5-4-8-19(20)22)21-10-6-7-11-26(21)36-27/h4-15,17H,16H2,1-3H3
InChIKeyZOFCTFREHMYJRR-UHFFFAOYSA-N
MW515.60 g/mol
LogP10.14
Rot. Bonds3

About 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine

4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine (PubChem CID 165168086) has the molecular formula C31H24F3NOS and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine
PubChem CID165168086
Molecular FormulaC31H24F3NOS
Molecular Weight515.60 g/mol
Exact Mass515.15
IUPAC Name4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)Cc1ccc(-c2cc(-c3cc4oc5ccccc5c4c4ccccc34)ncc2C(F)(F)F)s1
InChIInChI=1S/C31H24F3NOS/c1-30(2,3)16-18-12-13-28(37-18)23-14-25(35-17-24(23)31(32,33)34)22-15-27-29(20-9-5-4-8-19(20)22)21-10-6-7-11-26(21)36-27/h4-15,17H,16H2,1-3H3
InChIKeyZOFCTFREHMYJRR-UHFFFAOYSA-N
XLogP10.14
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine with MolForge

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Related Compounds

2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
2-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
2-[2-[[3-(Trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
CID 67185593
Ethyl 2-(2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl)pyridine-4-carboxylate
CID 67187853
3-Methylthio-4-[5-(trifluoromethyl)benzofuran-2-yl]pyridine
CID 89485502
3-Ethylthio-4-[5-(trifluoromethyl)benzofuran-2-yl]pyridine
CID 89486244
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine?
The IUPAC name of 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine (CID 165168086) is 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine is CC(C)(C)Cc1ccc(-c2cc(-c3cc4oc5ccccc5c4c4ccccc34)ncc2C(F)(F)F)s1.
What is the InChIKey of 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine?
The InChIKey is ZOFCTFREHMYJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NOS/c1-30(2,3)16-18-12-13-28(37-18)23-14-25(35-17-24(23)31(32,33)34)22-15-27-29(20-9-5-4-8-19(20)22)21-10-6-7-11-26(21)36-27/h4-15,17H,16H2,1-3H3.
What are the key properties of 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine?
4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine has a molecular weight of 515.60 g/mol, XLogP of 10.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 165168086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).