1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C58H32BF24NO2 — CID 139741593

About 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139741593) has the molecular formula C58H32BF24NO2 and a molecular weight of 1241.66 g/mol. Its IUPAC name is 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139741593
• Molecular Formula: C58H32BF24NO2
• Molecular Weight: 1241.66 g/mol
• Exact Mass: 1241.21
• IUPAC Name: 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;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+]1c(C(=O)C=Cc2ccccc2)ccc2ccccc21)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C26H20NO2/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;28-25(18-15-20-9-3-1-4-10-20)24-17-16-21-11-7-8-14-23(21)27(24)19-26(29)22-12-5-2-6-13-22/h1-12H;1-18H,19H2/q-1;+1
• InChIKey: NOGFIPZEMHYWCE-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 38.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.66
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139741593) is 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;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+]1c(C(=O)C=Cc2ccccc2)ccc2ccccc21)c1ccccc1.

What is the InChIKey of 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is NOGFIPZEMHYWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C26H20NO2/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;28-25(18-15-20-9-3-1-4-10-20)24-17-16-21-11-7-8-14-23(21)27(24)19-26(29)22-12-5-2-6-13-22/h1-12H;1-18H,19H2/q-1;+1.

What are the key properties of 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1241.66 g/mol, XLogP of 16.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139741593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).