[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate

C29H19F3N2O3S — CID 118104355

IUPAC[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnc(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3)cc2)n1)C(F)(F)F
InChIInChI=1S/C29H19F3N2O3S/c30-29(31,32)38(35,36)37-26-19-33-27(24-15-11-22(12-16-24)20-7-3-1-4-8-20)28(34-26)25-17-13-23(14-18-25)21-9-5-2-6-10-21/h1-19H
InChIKeyPPCDQJSWTYTHOF-UHFFFAOYSA-N
MW532.54 g/mol
LogP7.37
Rot. Bonds6

About [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate

[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate (PubChem CID 118104355) has the molecular formula C29H19F3N2O3S and a molecular weight of 532.54 g/mol. Its IUPAC name is [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
PubChem CID118104355
Molecular FormulaC29H19F3N2O3S
Molecular Weight532.54 g/mol
Exact Mass532.11
IUPAC Name[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnc(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3)cc2)n1)C(F)(F)F
InChIInChI=1S/C29H19F3N2O3S/c30-29(31,32)38(35,36)37-26-19-33-27(24-15-11-22(12-16-24)20-7-3-1-4-8-20)28(34-26)25-17-13-23(14-18-25)21-9-5-2-6-10-21/h1-19H
InChIKeyPPCDQJSWTYTHOF-UHFFFAOYSA-N
XLogP7.37
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate
CID 118104354
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175
(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475551
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
[5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate
CID 89324925
2,3-diphenyl-5-(4-phenylphenyl)pyrazine
CID 58991364
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
2,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 59806456
cinnolin-3-yl trifluoromethanesulfonate
CID 170578226
(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475553

Frequently Asked Questions

What is the IUPAC name of [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate (CID 118104355) is [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cnc(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3)cc2)n1)C(F)(F)F.
What is the InChIKey of [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate?
The InChIKey is PPCDQJSWTYTHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2O3S/c30-29(31,32)38(35,36)37-26-19-33-27(24-15-11-22(12-16-24)20-7-3-1-4-8-20)28(34-26)25-17-13-23(14-18-25)21-9-5-2-6-10-21/h1-19H.
What are the key properties of [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate?
[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate has a molecular weight of 532.54 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118104355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).