5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate

C53H63F3N4O4S — CID 158863633

IUPAC5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
SMILESCc1cc(-c2ncc(=O)[nH]c2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.Cc1cc(-c2ncc(OS(=O)(=O)C(F)(F)F)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C27H31F3N2O3S.C26H32N2O/c1-16-9-18(13-20(11-16)25(3,4)5)23-24(19-10-17(2)12-21(14-19)26(6,7)8)32-22(15-31-23)35-36(33,34)27(28,29)30;1-16-9-18(13-20(11-16)25(3,4)5)23-24(28-22(29)15-27-23)19-10-17(2)12-21(14-19)26(6,7)8/h9-15H,1-8H3;9-15H,1-8H3,(H,28,29)
InChIKeyJAYKUJGIYVXNNW-UHFFFAOYSA-N
MW909.17 g/mol
LogP13.57
Rot. Bonds6

About 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate

5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate (PubChem CID 158863633) has the molecular formula C53H63F3N4O4S and a molecular weight of 909.17 g/mol. Its IUPAC name is 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
PubChem CID158863633
Molecular FormulaC53H63F3N4O4S
Molecular Weight909.17 g/mol
Exact Mass908.45
IUPAC Name5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
SMILESCc1cc(-c2ncc(=O)[nH]c2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.Cc1cc(-c2ncc(OS(=O)(=O)C(F)(F)F)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C27H31F3N2O3S.C26H32N2O/c1-16-9-18(13-20(11-16)25(3,4)5)23-24(19-10-17(2)12-21(14-19)26(6,7)8)32-22(15-31-23)35-36(33,34)27(28,29)30;1-16-9-18(13-20(11-16)25(3,4)5)23-24(28-22(29)15-27-23)19-10-17(2)12-21(14-19)26(6,7)8/h9-15H,1-8H3;9-15H,1-8H3,(H,28,29)
InChIKeyJAYKUJGIYVXNNW-UHFFFAOYSA-N
XLogP13.57
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.17
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate (CID 158863633) is 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate is Cc1cc(-c2ncc(=O)[nH]c2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.Cc1cc(-c2ncc(OS(=O)(=O)C(F)(F)F)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate?
The InChIKey is JAYKUJGIYVXNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3S.C26H32N2O/c1-16-9-18(13-20(11-16)25(3,4)5)23-24(19-10-17(2)12-21(14-19)26(6,7)8)32-22(15-31-23)35-36(33,34)27(28,29)30;1-16-9-18(13-20(11-16)25(3,4)5)23-24(28-22(29)15-27-23)19-10-17(2)12-21(14-19)26(6,7)8/h9-15H,1-8H3;9-15H,1-8H3,(H,28,29).
What are the key properties of 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate?
5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate has a molecular weight of 909.17 g/mol, XLogP of 13.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(3-tert-butyl-5-methylphenyl)-1H-pyrazin-2-one;[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158863633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).