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

C49H36BF24NO — CID 139741887

IUPAC1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCO[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.C17H24NO/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;1-2-3-4-5-6-9-15-19-18-14-10-12-16-11-7-8-13-17(16)18/h1-12H;7-8,10-14H,2-6,9,15H2,1H3/q-1;+1
InChIKeyKAEPNYZQISWBNJ-UHFFFAOYSA-N
MW1121.60 g/mol
LogP15.13
Rot. Bonds12

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

1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139741887) has the molecular formula C49H36BF24NO and a molecular weight of 1121.60 g/mol. Its IUPAC name is 1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139741887
Molecular FormulaC49H36BF24NO
Molecular Weight1121.60 g/mol
Exact Mass1121.25
IUPAC Name1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCO[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.C17H24NO/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;1-2-3-4-5-6-9-15-19-18-14-10-12-16-11-7-8-13-17(16)18/h1-12H;7-8,10-14H,2-6,9,15H2,1H3/q-1;+1
InChIKeyKAEPNYZQISWBNJ-UHFFFAOYSA-N
XLogP15.13
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.60
LogP ≤ 515.13
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

1-Oxido-8-[4-(trifluoromethyl)phenyl]quinolin-1-ium
CID 134847018
Difluoro((6-methylquinolin-1-ium-1-yl)oxy)(trifluoromethyl)borate
CID 72771024
Difluoro((6-(phenylethynyl)-1-quinolinium-1-yl)oxy)(trifluoromethyl)borate
CID 72771036
(E)-Difluoro((6-styryl-1-quinolinium-1-yl)oxy)(trifluoromethyl)borate
CID 72771047
Difluoro((8-methylquinolin-1-ium-1-yl)oxy)(trifluoromethyl)borate
CID 72771048
(E)-quinoline-8-carbaldehyde O-((1R,2S,3R,6S)-2-fluoro-6-isopropyl-3-methylcyclohexyl) oxime
CID 91826181
(E)-quinoline-8-carbaldehyde O-((1R,2R,4R)-4-(tert-butyl)-2-fluorocyclohexyl) oxime
CID 91826193
(E)-quinoline-8-carbaldehyde O-((1R,2S,4S)-4-(tert-butyl)-2-fluorocyclohexyl) oxime
CID 91826194
Dimethyl-[7-[methyl-(2,3,4,5,6-pentafluorophenyl)boranyl]-6-(2,3,4,5,6-pentafluorophenyl)-5-trimethylsilylquinolin-8-yl]-(2,3,4,5,6-pentafluorophenyl)silane
CID 122223291
chromium;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139116951
bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139116952
bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);iron;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139116953

Frequently Asked Questions

What is the IUPAC name of 1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139741887) is 1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCO[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-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is KAEPNYZQISWBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H24NO/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;1-2-3-4-5-6-9-15-19-18-14-10-12-16-11-7-8-13-17(16)18/h1-12H;7-8,10-14H,2-6,9,15H2,1H3/q-1;+1.
What are the key properties of 1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1121.60 g/mol, XLogP of 15.13, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139741887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).