7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine

C32H25F4NOS — CID 170219928

IUPAC7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine
SMILESCc1cc(-c2nccc3c(C(F)(F)F)c(-c4ccc(CC(C)C)cc4)sc23)c2oc3cc(F)c(C)cc3c2c1
InChIInChI=1S/C32H25F4NOS/c1-16(2)11-19-5-7-20(8-6-19)30-27(32(34,35)36)21-9-10-37-28(31(21)39-30)24-13-17(3)12-23-22-14-18(4)25(33)15-26(22)38-29(23)24/h5-10,12-16H,11H2,1-4H3
InChIKeyALEJZZONDSOZBO-UHFFFAOYSA-N
MW547.62 g/mol
LogP10.50
Rot. Bonds4

About 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine

7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine (PubChem CID 170219928) has the molecular formula C32H25F4NOS and a molecular weight of 547.62 g/mol. Its IUPAC name is 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine.

Molecular Properties

Compound Name7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine
PubChem CID170219928
Molecular FormulaC32H25F4NOS
Molecular Weight547.62 g/mol
Exact Mass547.16
IUPAC Name7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine
SMILESCc1cc(-c2nccc3c(C(F)(F)F)c(-c4ccc(CC(C)C)cc4)sc23)c2oc3cc(F)c(C)cc3c2c1
InChIInChI=1S/C32H25F4NOS/c1-16(2)11-19-5-7-20(8-6-19)30-27(32(34,35)36)21-9-10-37-28(31(21)39-30)24-13-17(3)12-23-22-14-18(4)25(33)15-26(22)38-29(23)24/h5-10,12-16H,11H2,1-4H3
InChIKeyALEJZZONDSOZBO-UHFFFAOYSA-N
XLogP10.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine?
The IUPAC name of 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine (CID 170219928) is 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine.
What is the SMILES notation for 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine?
The canonical SMILES for 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine is Cc1cc(-c2nccc3c(C(F)(F)F)c(-c4ccc(CC(C)C)cc4)sc23)c2oc3cc(F)c(C)cc3c2c1.
What is the InChIKey of 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine?
The InChIKey is ALEJZZONDSOZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4NOS/c1-16(2)11-19-5-7-20(8-6-19)30-27(32(34,35)36)21-9-10-37-28(31(21)39-30)24-13-17(3)12-23-22-14-18(4)25(33)15-26(22)38-29(23)24/h5-10,12-16H,11H2,1-4H3.
What are the key properties of 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine?
7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine has a molecular weight of 547.62 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine is sourced from PubChem (CID 170219928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).