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

C47H23BF27NO3 — CID 139732400

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

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate (PubChem CID 139732400) has the molecular formula C47H23BF27NO3 and a molecular weight of 1173.46 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate
• PubChem CID: 139732400
• Molecular Formula: C47H23BF27NO3
• Molecular Weight: 1173.46 g/mol
• Exact Mass: 1173.13
• IUPAC Name: tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate
• 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+]1ccccc1C(=O)OC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C15H11F3NO3/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;16-15(17,18)22-14(21)12-8-4-5-9-19(12)10-13(20)11-6-2-1-3-7-11/h1-12H;1-9H,10H2/q-1;+1
• InChIKey: RKRXLHDQBNCQEH-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.46
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate?

The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate (CID 139732400) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate.

What is the SMILES notation for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate?

The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate 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+]1ccccc1C(=O)OC(F)(F)F)c1ccccc1.

What is the InChIKey of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate?

The InChIKey is RKRXLHDQBNCQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H11F3NO3/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;16-15(17,18)22-14(21)12-8-4-5-9-19(12)10-13(20)11-6-2-1-3-7-11/h1-12H;1-9H,10H2/q-1;+1.

What are the key properties of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate?

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate has a molecular weight of 1173.46 g/mol, XLogP of 13.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139732400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).