1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H28BF24NO — CID 139742340

IUPAC1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCO[n+]1cccc2ccccc21.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
InChIInChI=1S/C32H12BF24.C13H16NO/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;1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14/h1-12H;4-10H,2-3,11H2,1H3/q-1;+1
InChIKeyDJVKAOJRZXVCGN-UHFFFAOYSA-N
MW1065.49 g/mol
LogP13.57
Rot. Bonds8

About 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742340) has the molecular formula C45H28BF24NO and a molecular weight of 1065.49 g/mol. Its IUPAC name is 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139742340
Molecular FormulaC45H28BF24NO
Molecular Weight1065.49 g/mol
Exact Mass1065.19
IUPAC Name1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCO[n+]1cccc2ccccc21.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
InChIInChI=1S/C32H12BF24.C13H16NO/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;1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14/h1-12H;4-10H,2-3,11H2,1H3/q-1;+1
InChIKeyDJVKAOJRZXVCGN-UHFFFAOYSA-N
XLogP13.57
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.49
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(6-methylquinolin-3-yl)methanimine oxide
CID 151631014
4-[(E)-2-(1-ethoxyquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 168274335
4-[(E)-2-(1-ethoxyquinolin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
CID 168289635
3-[3-(Trifluoromethyl)phenyl]quinoline
CID 102430872
1-Oxido-8-[4-(trifluoromethyl)phenyl]quinolin-1-ium
CID 134847018
3-Phenyl-6-(trifluoromethyl)quinoline
CID 162721036
6-[3-(Trifluoromethyl)phenyl]quinoline
CID 71197368
2,8-Bis(trifluoromethyl)-4-quinolyl(1-oxypyrid-2-yl) methane
CID 11068706
8-[[4-(Trifluoromethyl)phenyl]methyl]quinoline
CID 12172858
3-Phenyl-4-(trifluoromethyl)quinoline
CID 15135073
Difluoro((6-methylquinolin-1-ium-1-yl)oxy)(trifluoromethyl)borate
CID 72771024
Difluoro((3-methylquinolin-1-ium-1-yl)oxy)(trifluoromethyl)borate
CID 72771032

Frequently Asked Questions

What is the IUPAC name of 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742340) is 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCO[n+]1cccc2ccccc21.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 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is DJVKAOJRZXVCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H16NO/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;1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14/h1-12H;4-10H,2-3,11H2,1H3/q-1;+1.
What are the key properties of 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1065.49 g/mol, XLogP of 13.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).