7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine

C31H26F3NOS — CID 162500342

IUPAC7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)c2c(c1)oc1c(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc(C)cc12
InChIInChI=1S/C31H26F3NOS/c1-16-10-18(3)26-22-11-17(2)12-23(28(22)36-24(26)13-16)27-29-21(8-9-35-27)20-7-6-19(14-25(20)37-29)15-30(4,5)31(32,33)34/h6-14H,15H2,1-5H3
InChIKeyLESNBKWAWPJKFN-UHFFFAOYSA-N
MW517.62 g/mol
LogP10.07
Rot. Bonds3

About 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine

7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 162500342) has the molecular formula C31H26F3NOS and a molecular weight of 517.62 g/mol. Its IUPAC name is 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID162500342
Molecular FormulaC31H26F3NOS
Molecular Weight517.62 g/mol
Exact Mass517.17
IUPAC Name7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)c2c(c1)oc1c(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc(C)cc12
InChIInChI=1S/C31H26F3NOS/c1-16-10-18(3)26-22-11-17(2)12-23(28(22)36-24(26)13-16)27-29-21(8-9-35-27)20-7-6-19(14-25(20)37-29)15-30(4,5)31(32,33)34/h6-14H,15H2,1-5H3
InChIKeyLESNBKWAWPJKFN-UHFFFAOYSA-N
XLogP10.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine
CID 170219928
1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline
CID 169033827
2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 162500392
8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 155269249
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164783128
1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline
CID 167258916
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 170543760
2-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-7-(4-pentan-3-ylnaphthalen-2-yl)furo[2,3-c]pyridine
CID 170660657
4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 153466973

Frequently Asked Questions

What is the IUPAC name of 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine (CID 162500342) is 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(C)c2c(c1)oc1c(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc(C)cc12.
What is the InChIKey of 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is LESNBKWAWPJKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NOS/c1-16-10-18(3)26-22-11-17(2)12-23(28(22)36-24(26)13-16)27-29-21(8-9-35-27)20-7-6-19(14-25(20)37-29)15-30(4,5)31(32,33)34/h6-14H,15H2,1-5H3.
What are the key properties of 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine?
7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 517.62 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 162500342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).