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

C47H27BF24N2O3 — CID 139735729

IUPACethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCOC(=O)c1ccc(C(=O)C[n+]2ccncc2)cc1.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.C15H15N2O3/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;1-2-20-15(19)13-5-3-12(4-6-13)14(18)11-17-9-7-16-8-10-17/h1-12H;3-10H,2,11H2,1H3/q-1;+1
InChIKeySFLPIRHKHGUOKV-UHFFFAOYSA-N
MW1134.51 g/mol
LogP12.64
Rot. Bonds9

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

ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139735729) has the molecular formula C47H27BF24N2O3 and a molecular weight of 1134.51 g/mol. Its IUPAC name is ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139735729
Molecular FormulaC47H27BF24N2O3
Molecular Weight1134.51 g/mol
Exact Mass1134.17
IUPAC Nameethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCOC(=O)c1ccc(C(=O)C[n+]2ccncc2)cc1.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.C15H15N2O3/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;1-2-20-15(19)13-5-3-12(4-6-13)14(18)11-17-9-7-16-8-10-17/h1-12H;3-10H,2,11H2,1H3/q-1;+1
InChIKeySFLPIRHKHGUOKV-UHFFFAOYSA-N
XLogP12.64
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.51
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
propyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731478
4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738476
ethyl 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735486
2-(4-phenacylpyrazin-4-ium-2-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738411
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
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
dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727879
(3-methylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737993

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139735729) is ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCOC(=O)c1ccc(C(=O)C[n+]2ccncc2)cc1.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 ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is SFLPIRHKHGUOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H15N2O3/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;1-2-20-15(19)13-5-3-12(4-6-13)14(18)11-17-9-7-16-8-10-17/h1-12H;3-10H,2,11H2,1H3/q-1;+1.
What are the key properties of ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1134.51 g/mol, XLogP of 12.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139735729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).