2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine

C37H34F3NS — CID 164729301

IUPAC2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)Cc1ccc2c(c1)sc1cc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncc3C(F)(F)F)ccc12
InChIInChI=1S/C37H34F3NS/c1-35(2,3)20-22-11-13-27-28-14-12-24(18-34(28)42-33(27)15-22)29-19-32(41-21-31(29)37(38,39)40)25-16-23-9-7-8-10-26(23)30(17-25)36(4,5)6/h7-19,21H,20H2,1-6H3
InChIKeyVHEOVBJODXZVCF-UHFFFAOYSA-N
MW581.75 g/mol
LogP11.84
Rot. Bonds3

About 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine

2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine (PubChem CID 164729301) has the molecular formula C37H34F3NS and a molecular weight of 581.75 g/mol. Its IUPAC name is 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine
PubChem CID164729301
Molecular FormulaC37H34F3NS
Molecular Weight581.75 g/mol
Exact Mass581.24
IUPAC Name2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)Cc1ccc2c(c1)sc1cc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncc3C(F)(F)F)ccc12
InChIInChI=1S/C37H34F3NS/c1-35(2,3)20-22-11-13-27-28-14-12-24(18-34(28)42-33(27)15-22)29-19-32(41-21-31(29)37(38,39)40)25-16-23-9-7-8-10-26(23)30(17-25)36(4,5)6/h7-19,21H,20H2,1-6H3
InChIKeyVHEOVBJODXZVCF-UHFFFAOYSA-N
XLogP11.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine (CID 164729301) is 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine is CC(C)(C)Cc1ccc2c(c1)sc1cc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncc3C(F)(F)F)ccc12.
What is the InChIKey of 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is VHEOVBJODXZVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3NS/c1-35(2,3)20-22-11-13-27-28-14-12-24(18-34(28)42-33(27)15-22)29-19-32(41-21-31(29)37(38,39)40)25-16-23-9-7-8-10-26(23)30(17-25)36(4,5)6/h7-19,21H,20H2,1-6H3.
What are the key properties of 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine?
2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 581.75 g/mol, XLogP of 11.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 164729301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).