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

C56H36BF24NO3 — CID 139739180

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

cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739180) has the molecular formula C56H36BF24NO3 and a molecular weight of 1237.67 g/mol. Its IUPAC name is cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139739180
• Molecular Formula: C56H36BF24NO3
• Molecular Weight: 1237.67 g/mol
• Exact Mass: 1237.24
• IUPAC Name: cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;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+]1ccc2ccccc2c1C(=O)OC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C24H24NO3/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;26-22(19-10-3-1-4-11-19)17-25-16-15-18-9-7-8-14-21(18)23(25)24(27)28-20-12-5-2-6-13-20/h1-12H;1,3-4,7-11,14-16,20H,2,5-6,12-13,17H2/q-1;+1
• InChIKey: FWUSVIISPCEGFG-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.67
LogP ≤ 5	15.71
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 cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739180) is cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;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+]1ccc2ccccc2c1C(=O)OC1CCCCC1)c1ccccc1.

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

The InChIKey is FWUSVIISPCEGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H24NO3/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;26-22(19-10-3-1-4-11-19)17-25-16-15-18-9-7-8-14-21(18)23(25)24(27)28-20-12-5-2-6-13-20/h1-12H;1,3-4,7-11,14-16,20H,2,5-6,12-13,17H2/q-1;+1.

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

cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1237.67 g/mol, XLogP of 15.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).