propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H32BF24NO2 — CID 139742453

About propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742453) has the molecular formula C52H32BF24NO2 and a molecular weight of 1169.60 g/mol. Its IUPAC name is propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742453
• Molecular Formula: C52H32BF24NO2
• Molecular Weight: 1169.60 g/mol
• Exact Mass: 1169.21
• IUPAC Name: propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CC(C)OC(=O)c1ccc(C[n+]2cccc3ccccc32)cc1.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
• InChI: InChI=1S/C32H12BF24.C20H20NO2/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;1-15(2)23-20(22)18-11-9-16(10-12-18)14-21-13-5-7-17-6-3-4-8-19(17)21/h1-12H;3-13,15H,14H2,1-2H3/q-1;+1
• InChIKey: FFYIDSLTYSCKAO-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.60
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742453) is propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)OC(=O)c1ccc(C[n+]2cccc3ccccc32)cc1.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.

What is the InChIKey of propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is FFYIDSLTYSCKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H20NO2/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;1-15(2)23-20(22)18-11-9-16(10-12-18)14-21-13-5-7-17-6-3-4-8-19(17)21/h1-12H;3-13,15H,14H2,1-2H3/q-1;+1.

What are the key properties of propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1169.60 g/mol, XLogP of 14.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).