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

C43H24BF24NO — CID 139742827

IUPAC1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCO[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.C11H12NO/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;1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h1-12H;3-9H,2H2,1H3/q-1;+1
InChIKeyBERNWTCFKQFBJM-UHFFFAOYSA-N
MW1037.43 g/mol
LogP12.79
Rot. Bonds6

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

1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742827) has the molecular formula C43H24BF24NO and a molecular weight of 1037.43 g/mol. Its IUPAC name is 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139742827
Molecular FormulaC43H24BF24NO
Molecular Weight1037.43 g/mol
Exact Mass1037.16
IUPAC Name1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCO[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.C11H12NO/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;1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h1-12H;3-9H,2H2,1H3/q-1;+1
InChIKeyBERNWTCFKQFBJM-UHFFFAOYSA-N
XLogP12.79
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.43
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-methoxy-1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanimine
CID 44390689
N-benzyl-1-(6-methylquinolin-3-yl)methanimine oxide
CID 151631014
Quinofumelin
CID 23160856
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
Triphenyl(quinolin-8-ylmethyl)phosphanium bromide
CID 90668875
3-[3-(Trifluoromethyl)phenyl]quinoline
CID 102430872
1-Oxido-8-[4-(trifluoromethyl)phenyl]quinolin-1-ium
CID 134847018
4-Methyl-3-[4-(trifluoromethyl)phenyl]quinoline
CID 144413485
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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742827) is 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCO[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-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is BERNWTCFKQFBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C11H12NO/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;1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h1-12H;3-9H,2H2,1H3/q-1;+1.
What are the key properties of 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1037.43 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).