[2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H19F12NO3S — CID 46178132

IUPAC[2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)c1nc(C(F)(F)F)c(-c2ccccc2)c(-c2ccccc2)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H19F12NO3S/c1-21(2,3)20-18(42-43(40,41)26(37,38)24(32,33)23(30,31)25(34,35)36)16(14-10-6-4-7-11-14)17(15-12-8-5-9-13-15)19(39-20)22(27,28)29/h4-13H,1-3H3
InChIKeySEWVYHLXLIUUPD-UHFFFAOYSA-N
MW653.49 g/mol
LogP8.87
Rot. Bonds7

About [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 46178132) has the molecular formula C26H19F12NO3S and a molecular weight of 653.49 g/mol. Its IUPAC name is [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID46178132
Molecular FormulaC26H19F12NO3S
Molecular Weight653.49 g/mol
Exact Mass653.09
IUPAC Name[2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)c1nc(C(F)(F)F)c(-c2ccccc2)c(-c2ccccc2)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H19F12NO3S/c1-21(2,3)20-18(42-43(40,41)26(37,38)24(32,33)23(30,31)25(34,35)36)16(14-10-6-4-7-11-14)17(15-12-8-5-9-13-15)19(39-20)22(27,28)29/h4-13H,1-3H3
InChIKeySEWVYHLXLIUUPD-UHFFFAOYSA-N
XLogP8.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.49
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 46178132) is [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)c1nc(C(F)(F)F)c(-c2ccccc2)c(-c2ccccc2)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is SEWVYHLXLIUUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F12NO3S/c1-21(2,3)20-18(42-43(40,41)26(37,38)24(32,33)23(30,31)25(34,35)36)16(14-10-6-4-7-11-14)17(15-12-8-5-9-13-15)19(39-20)22(27,28)29/h4-13H,1-3H3.
What are the key properties of [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 653.49 g/mol, XLogP of 8.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 46178132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).