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

C53H34BF24NO2 — CID 139742509

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

tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742509) has the molecular formula C53H34BF24NO2 and a molecular weight of 1183.62 g/mol. Its IUPAC name is tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742509
• Molecular Formula: C53H34BF24NO2
• Molecular Weight: 1183.62 g/mol
• Exact Mass: 1183.23
• IUPAC Name: tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CC(C)(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.C21H22NO2/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;1-21(2,3)24-20(23)18-12-10-16(11-13-18)15-22-14-6-8-17-7-4-5-9-19(17)22/h1-12H;4-14H,15H2,1-3H3/q-1;+1
• InChIKey: JHWADLVWNKWQJK-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.62
LogP ≤ 5	15.35
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 tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742509) is tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)(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 tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is JHWADLVWNKWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C21H22NO2/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;1-21(2,3)24-20(23)18-12-10-16(11-13-18)15-22-14-6-8-17-7-4-5-9-19(17)22/h1-12H;4-14H,15H2,1-3H3/q-1;+1.

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

tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1183.62 g/mol, XLogP of 15.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).