7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

C32H30F3NS — CID 170660609

IUPAC7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc23)cc2ccccc12
InChIInChI=1S/C32H30F3NS/c1-30(2,3)26-17-24(16-22-8-6-7-9-25(22)26)28-29-23(14-15-36-28)18-27(37-29)21-12-10-20(11-13-21)19-31(4,5)32(33,34)35/h6-18H,19H2,1-5H3
InChIKeyIZKBYQSNAUOZNV-UHFFFAOYSA-N
MW517.66 g/mol
LogP10.21
Rot. Bonds4

About 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (PubChem CID 170660609) has the molecular formula C32H30F3NS and a molecular weight of 517.66 g/mol. Its IUPAC name is 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
PubChem CID170660609
Molecular FormulaC32H30F3NS
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc23)cc2ccccc12
InChIInChI=1S/C32H30F3NS/c1-30(2,3)26-17-24(16-22-8-6-7-9-25(22)26)28-29-23(14-15-36-28)18-27(37-29)21-12-10-20(11-13-21)19-31(4,5)32(33,34)35/h6-18H,19H2,1-5H3
InChIKeyIZKBYQSNAUOZNV-UHFFFAOYSA-N
XLogP10.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (CID 170660609) is 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.
What is the SMILES notation for 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The canonical SMILES for 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is CC(C)(C)c1cc(-c2nccc3cc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc23)cc2ccccc12.
What is the InChIKey of 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The InChIKey is IZKBYQSNAUOZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NS/c1-30(2,3)26-17-24(16-22-8-6-7-9-25(22)26)28-29-23(14-15-36-28)18-27(37-29)21-12-10-20(11-13-21)19-31(4,5)32(33,34)35/h6-18H,19H2,1-5H3.
What are the key properties of 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine has a molecular weight of 517.66 g/mol, XLogP of 10.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 170660609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).