1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H25BF24N2 — CID 139737155

IUPAC1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC=Cc1cncc[n+]1Cc1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C13H13N2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-13-10-14-8-9-15(13)11-12-6-4-3-5-7-12/h1-12H;2-10H,1,11H2/q-1;+1
InChIKeyZLAJVGFUXRCBFR-UHFFFAOYSA-N
MW1060.47 g/mol
LogP13.27
Rot. Bonds7

About 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139737155) has the molecular formula C45H25BF24N2 and a molecular weight of 1060.47 g/mol. Its IUPAC name is 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139737155
Molecular FormulaC45H25BF24N2
Molecular Weight1060.47 g/mol
Exact Mass1060.17
IUPAC Name1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC=Cc1cncc[n+]1Cc1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C13H13N2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-13-10-14-8-9-15(13)11-12-6-4-3-5-7-12/h1-12H;2-10H,1,11H2/q-1;+1
InChIKeyZLAJVGFUXRCBFR-UHFFFAOYSA-N
XLogP13.27
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.47
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-bromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736735
1-benzyl-2-(2-methylphenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737714
1-benzyl-2-(trichloromethyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738342
1-benzyl-2-(2,4,6-trimethylphenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738382
1-benzyl-2-(2-methylpropyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736228
1-benzyl-2-(4-methylphenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737564
(1-benzylpyrazin-1-ium-2-yl)-phenylmethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738153
1-benzyl-2-cyclopentylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737930
1-benzyl-2-(4-bromophenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735875
1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736695
1-(1-benzylpyrazin-1-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738470
1-benzyl-2-(3-nitrophenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736551

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139737155) is 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C=Cc1cncc[n+]1Cc1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ZLAJVGFUXRCBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H13N2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-13-10-14-8-9-15(13)11-12-6-4-3-5-7-12/h1-12H;2-10H,1,11H2/q-1;+1.
What are the key properties of 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1060.47 g/mol, XLogP of 13.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139737155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).