1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H26BF24NO2 — CID 139742814

IUPAC1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;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(C[n+]1cccc2ccccc21)c1ccccc1O
InChIInChI=1S/C32H12BF24.C17H13NO2/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;19-16-10-4-2-8-14(16)17(20)12-18-11-5-7-13-6-1-3-9-15(13)18/h1-12H;1-11H,12H2/q-1;/p+1
InChIKeyGDPVRHHHDCUOOH-UHFFFAOYSA-O
MW1127.52 g/mol
LogP13.93
Rot. Bonds7

About 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742814) has the molecular formula C49H26BF24NO2 and a molecular weight of 1127.52 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139742814
Molecular FormulaC49H26BF24NO2
Molecular Weight1127.52 g/mol
Exact Mass1127.17
IUPAC Name1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;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(C[n+]1cccc2ccccc21)c1ccccc1O
InChIInChI=1S/C32H12BF24.C17H13NO2/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;19-16-10-4-2-8-14(16)17(20)12-18-11-5-7-13-6-1-3-9-15(13)18/h1-12H;1-11H,12H2/q-1;/p+1
InChIKeyGDPVRHHHDCUOOH-UHFFFAOYSA-O
XLogP13.93
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.52
LogP ≤ 513.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742814) is 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;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(C[n+]1cccc2ccccc21)c1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is GDPVRHHHDCUOOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C17H13NO2/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;19-16-10-4-2-8-14(16)17(20)12-18-11-5-7-13-6-1-3-9-15(13)18/h1-12H;1-11H,12H2/q-1;/p+1.
What are the key properties of 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1127.52 g/mol, XLogP of 13.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).