3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C55H30BF24NO2 — CID 139742451

IUPAC3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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(O)c1cccc(-c2ccc3ccccc3[n+]2Cc2ccccc2)c1
InChIInChI=1S/C32H12BF24.C23H17NO2/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;25-23(26)20-11-6-10-19(15-20)22-14-13-18-9-4-5-12-21(18)24(22)16-17-7-2-1-3-8-17/h1-12H;1-15H,16H2/q-1;/p+1
InChIKeyKJLIMEYUXWJBLF-UHFFFAOYSA-O
MW1203.61 g/mol
LogP15.76
Rot. Bonds8

About 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742451) has the molecular formula C55H30BF24NO2 and a molecular weight of 1203.61 g/mol. Its IUPAC name is 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139742451
Molecular FormulaC55H30BF24NO2
Molecular Weight1203.61 g/mol
Exact Mass1203.20
IUPAC Name3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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(O)c1cccc(-c2ccc3ccccc3[n+]2Cc2ccccc2)c1
InChIInChI=1S/C32H12BF24.C23H17NO2/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;25-23(26)20-11-6-10-19(15-20)22-14-13-18-9-4-5-12-21(18)24(22)16-17-7-2-1-3-8-17/h1-12H;1-15H,16H2/q-1;/p+1
InChIKeyKJLIMEYUXWJBLF-UHFFFAOYSA-O
XLogP15.76
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.61
LogP ≤ 515.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742451) is 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;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(O)c1cccc(-c2ccc3ccccc3[n+]2Cc2ccccc2)c1.
What is the InChIKey of 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is KJLIMEYUXWJBLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C23H17NO2/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;25-23(26)20-11-6-10-19(15-20)22-14-13-18-9-4-5-12-21(18)24(22)16-17-7-2-1-3-8-17/h1-12H;1-15H,16H2/q-1;/p+1.
What are the key properties of 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1203.61 g/mol, XLogP of 15.76, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).