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

C43H21BBr2F24N2 — CID 139736620

IUPAC1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1c[n+](Cc2ccccc2)c(Br)cn1.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.C11H9Br2N2/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;12-10-8-15(11(13)6-14-10)7-9-4-2-1-3-5-9/h1-12H;1-6,8H,7H2/q-1;+1
InChIKeyFWBROABMQDXQMB-UHFFFAOYSA-N
MW1192.23 g/mol
LogP14.16
Rot. Bonds6

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

1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139736620) has the molecular formula C43H21BBr2F24N2 and a molecular weight of 1192.23 g/mol. Its IUPAC name is 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139736620
Molecular FormulaC43H21BBr2F24N2
Molecular Weight1192.23 g/mol
Exact Mass1189.98
IUPAC Name1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1c[n+](Cc2ccccc2)c(Br)cn1.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.C11H9Br2N2/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;12-10-8-15(11(13)6-14-10)7-9-4-2-1-3-5-9/h1-12H;1-6,8H,7H2/q-1;+1
InChIKeyFWBROABMQDXQMB-UHFFFAOYSA-N
XLogP14.16
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.23
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139736620) is 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Brc1c[n+](Cc2ccccc2)c(Br)cn1.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-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is FWBROABMQDXQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C11H9Br2N2/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;12-10-8-15(11(13)6-14-10)7-9-4-2-1-3-5-9/h1-12H;1-6,8H,7H2/q-1;+1.
What are the key properties of 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1192.23 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139736620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).