2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C56H37BF24N2O — CID 139737233

IUPAC2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;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.O=C(C[n+]1ccncc1-c1ccc(C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C32H12BF24.C24H25N2O/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;27-24(22-9-5-2-6-10-22)18-26-16-15-25-17-23(26)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-12H;2,5-6,9-17,19H,1,3-4,7-8,18H2/q-1;+1
InChIKeyFSLHWTJFKMBYAD-UHFFFAOYSA-N
MW1220.69 g/mol
LogP16.18
Rot. Bonds9

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

2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139737233) has the molecular formula C56H37BF24N2O and a molecular weight of 1220.69 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139737233
Molecular FormulaC56H37BF24N2O
Molecular Weight1220.69 g/mol
Exact Mass1220.26
IUPAC Name2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;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.O=C(C[n+]1ccncc1-c1ccc(C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C32H12BF24.C24H25N2O/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;27-24(22-9-5-2-6-10-22)18-26-16-15-25-17-23(26)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-12H;2,5-6,9-17,19H,1,3-4,7-8,18H2/q-1;+1
InChIKeyFSLHWTJFKMBYAD-UHFFFAOYSA-N
XLogP16.18
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.69
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139737233) is 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;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.O=C(C[n+]1ccncc1-c1ccc(C2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is FSLHWTJFKMBYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H25N2O/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;27-24(22-9-5-2-6-10-22)18-26-16-15-25-17-23(26)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-12H;2,5-6,9-17,19H,1,3-4,7-8,18H2/q-1;+1.
What are the key properties of 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1220.69 g/mol, XLogP of 16.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139737233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).