3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C57H31BF24N2 — CID 139737573

About 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139737573) has the molecular formula C57H31BF24N2 and a molecular weight of 1210.65 g/mol. Its IUPAC name is 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139737573
• Molecular Formula: C57H31BF24N2
• Molecular Weight: 1210.65 g/mol
• Exact Mass: 1210.22
• IUPAC Name: 3-anthracen-9-yl-1-benzylpyrazin-1-ium;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.c1ccc(C[n+]2ccnc(-c3c4ccccc4cc4ccccc34)c2)cc1
• InChI: InChI=1S/C32H12BF24.C25H19N2/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;1-2-8-19(9-3-1)17-27-15-14-26-24(18-27)25-22-12-6-4-10-20(22)16-21-11-5-7-13-23(21)25/h1-12H;1-16,18H,17H2/q-1;+1
• InChIKey: GFUJATPZHFTMLH-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.65
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139737573) is 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 3-anthracen-9-yl-1-benzylpyrazin-1-ium;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.c1ccc(C[n+]2ccnc(-c3c4ccccc4cc4ccccc34)c2)cc1.

What is the InChIKey of 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is GFUJATPZHFTMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C25H19N2/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;1-2-8-19(9-3-1)17-27-15-14-26-24(18-27)25-22-12-6-4-10-20(22)16-21-11-5-7-13-23(21)25/h1-12H;1-16,18H,17H2/q-1;+1.

What are the key properties of 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1210.65 g/mol, XLogP of 16.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139737573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).