4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H22BF24N3O — CID 139738476

IUPAC4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.N#Cc1ccc(C(=O)C[n+]2ccncc2)cc1
InChIInChI=1S/C32H12BF24.C13H10N3O/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;14-9-11-1-3-12(4-2-11)13(17)10-16-7-5-15-6-8-16/h1-12H;1-8H,10H2/q-1;+1
InChIKeyMTXHUQGXXCJUJC-UHFFFAOYSA-N
MW1087.45 g/mol
LogP12.34
Rot. Bonds7

About 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738476) has the molecular formula C45H22BF24N3O and a molecular weight of 1087.45 g/mol. Its IUPAC name is 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139738476
Molecular FormulaC45H22BF24N3O
Molecular Weight1087.45 g/mol
Exact Mass1087.15
IUPAC Name4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.N#Cc1ccc(C(=O)C[n+]2ccncc2)cc1
InChIInChI=1S/C32H12BF24.C13H10N3O/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;14-9-11-1-3-12(4-2-11)13(17)10-16-7-5-15-6-8-16/h1-12H;1-8H,10H2/q-1;+1
InChIKeyMTXHUQGXXCJUJC-UHFFFAOYSA-N
XLogP12.34
TPSA57.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.45
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736315
ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735729
4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740421
1-[3,5-bis(trifluoromethyl)phenyl]-2-pyrazin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737393
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
2-(3-chloropyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738398
4-phenacylpyrazin-4-ium-2-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735405
2-(4-benzoylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732529
2-(4-hydroxypyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731549
2-isoquinolin-2-ium-2-yl-1-[4-(trifluoromethyl)phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740464
1-phenyl-2-[4-(trichloromethyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732564
2-(2-bromopyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737681

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738476) is 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.N#Cc1ccc(C(=O)C[n+]2ccncc2)cc1.
What is the InChIKey of 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is MTXHUQGXXCJUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H10N3O/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;14-9-11-1-3-12(4-2-11)13(17)10-16-7-5-15-6-8-16/h1-12H;1-8H,10H2/q-1;+1.
What are the key properties of 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1087.45 g/mol, XLogP of 12.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).