4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine

C29H26FNS — CID 166574913

IUPAC4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine
SMILESCc1cccc(C)c1-c1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)ccn3)ccc(F)c12
InChIInChI=1S/C29H26FNS/c1-17-7-6-8-18(2)26(17)19-9-10-22-25(15-19)32-28-21(11-12-23(30)27(22)28)24-16-20(13-14-31-24)29(3,4)5/h6-16H,1-5H3
InChIKeyLSIFRBDQTOKOPD-UHFFFAOYSA-N
MW439.60 g/mol
LogP8.84
Rot. Bonds2

About 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine

4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine (PubChem CID 166574913) has the molecular formula C29H26FNS and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine
PubChem CID166574913
Molecular FormulaC29H26FNS
Molecular Weight439.60 g/mol
Exact Mass439.18
IUPAC Name4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine
SMILESCc1cccc(C)c1-c1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)ccn3)ccc(F)c12
InChIInChI=1S/C29H26FNS/c1-17-7-6-8-18(2)26(17)19-9-10-22-25(15-19)32-28-21(11-12-23(30)27(22)28)24-16-20(13-14-31-24)29(3,4)5/h6-16H,1-5H3
InChIKeyLSIFRBDQTOKOPD-UHFFFAOYSA-N
XLogP8.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426
Benzo(b)thiophene-2-ethanamine, N,N-dimethyl-3-((1R)-1-(2-pyridinyl)ethyl)-
CID 11580427
rac-N,N-dimethyl-2-(3-(1-(6-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11681378
(-)-(R)-2-(3-(1-(2-fluoropyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11695591
rac-N,N-dimethyl-2-(3-(1-(4-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11702578
(-)-(R)-N-methyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 46884062
(-)-(R)-2-(3-(1-(3-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884152

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine?
The IUPAC name of 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine (CID 166574913) is 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine is Cc1cccc(C)c1-c1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)ccn3)ccc(F)c12.
What is the InChIKey of 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine?
The InChIKey is LSIFRBDQTOKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNS/c1-17-7-6-8-18(2)26(17)19-9-10-22-25(15-19)32-28-21(11-12-23(30)27(22)28)24-16-20(13-14-31-24)29(3,4)5/h6-16H,1-5H3.
What are the key properties of 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine?
4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine has a molecular weight of 439.60 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 166574913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).