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

C44H23BF24N2OS — CID 139736315

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

2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139736315) has the molecular formula C44H23BF24N2OS and a molecular weight of 1094.51 g/mol. Its IUPAC name is 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139736315
• Molecular Formula: C44H23BF24N2OS
• Molecular Weight: 1094.51 g/mol
• Exact Mass: 1094.12
• IUPAC Name: 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: 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(S)cc1
• InChI: InChI=1S/C32H12BF24.C12H10N2OS/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;15-12(9-14-7-5-13-6-8-14)10-1-3-11(16)4-2-10/h1-12H;1-8H,9H2/q-1;/p+1
• InChIKey: HWJKHTWTPJKIOU-UHFFFAOYSA-O
• XLogP: 12.76
• TPSA: 33.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.51
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139736315) is 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;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(S)cc1.

What is the InChIKey of 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is HWJKHTWTPJKIOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C12H10N2OS/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;15-12(9-14-7-5-13-6-8-14)10-1-3-11(16)4-2-10/h1-12H;1-8H,9H2/q-1;/p+1.

What are the key properties of 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1094.51 g/mol, XLogP of 12.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139736315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).