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

C39H21BF24N2 — CID 139736638

IUPAC1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC=CC[n+]1ccncc1.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.C7H9N2/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;1-2-5-9-6-3-8-4-7-9/h1-12H;2-4,6-7H,1,5H2/q-1;+1
InChIKeyDCOFWFVQMIUADJ-UHFFFAOYSA-N
MW984.37 g/mol
LogP11.77
Rot. Bonds6

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

1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139736638) has the molecular formula C39H21BF24N2 and a molecular weight of 984.37 g/mol. Its IUPAC name is 1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139736638
Molecular FormulaC39H21BF24N2
Molecular Weight984.37 g/mol
Exact Mass984.14
IUPAC Name1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC=CC[n+]1ccncc1.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.C7H9N2/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;1-2-5-9-6-3-8-4-7-9/h1-12H;2-4,6-7H,1,5H2/q-1;+1
InChIKeyDCOFWFVQMIUADJ-UHFFFAOYSA-N
XLogP11.77
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.37
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736802
2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736315
1-phenyl-2-(3-prop-2-enylpyrazin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737887
1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736514
1-benzyl-2-ethenylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737155
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738476
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735729
1-(4-bromophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737561
1-benzyl-2-bromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736735

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139736638) is 1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C=CC[n+]1ccncc1.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-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is DCOFWFVQMIUADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C7H9N2/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;1-2-5-9-6-3-8-4-7-9/h1-12H;2-4,6-7H,1,5H2/q-1;+1.
What are the key properties of 1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 984.37 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139736638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).