1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C44H25BF24N2O — CID 139736514

IUPAC1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOc1cccc(C[n+]2ccncc2)c1.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.C12H13N2O/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;1-15-12-4-2-3-11(9-12)10-14-7-5-13-6-8-14/h1-12H;2-9H,10H2,1H3/q-1;+1
InChIKeyTWHAEMGARLFOMA-UHFFFAOYSA-N
MW1064.46 g/mol
LogP12.64
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139736514) has the molecular formula C44H25BF24N2O and a molecular weight of 1064.46 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139736514
Molecular FormulaC44H25BF24N2O
Molecular Weight1064.46 g/mol
Exact Mass1064.17
IUPAC Name1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOc1cccc(C[n+]2ccncc2)c1.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.C12H13N2O/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;1-15-12-4-2-3-11(9-12)10-14-7-5-13-6-8-14/h1-12H;2-9H,10H2,1H3/q-1;+1
InChIKeyTWHAEMGARLFOMA-UHFFFAOYSA-N
XLogP12.64
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.46
LogP ≤ 512.64
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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Related Compounds

4-(pyrazin-1-ium-1-ylmethyl)benzenethiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736270
1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
CID 15047337
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium
CID 139732167
1-[(4-ethoxyphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731722
1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738228
1-benzyl-2-bromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736735
1-benzyl-2-(trichloromethyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738342
1-benzyl-3-(2-fluorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737225
1-benzyl-2-(2-methylpropyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736228
1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737927
4-(4-benzylpyrazin-4-ium-2-yl)oxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736003
1-benzyl-3-(2,3-dimethylphenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736568

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139736514) is 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is COc1cccc(C[n+]2ccncc2)c1.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-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is TWHAEMGARLFOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C12H13N2O/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;1-15-12-4-2-3-11(9-12)10-14-7-5-13-6-8-14/h1-12H;2-9H,10H2,1H3/q-1;+1.
What are the key properties of 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1064.46 g/mol, XLogP of 12.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139736514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).