2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C50H28BF24NO2 — CID 139738942

IUPAC2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;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+]1ccc2ccccc2c1CO)c1ccccc1
InChIInChI=1S/C32H12BF24.C18H16NO2/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;20-13-17-16-9-5-4-6-14(16)10-11-19(17)12-18(21)15-7-2-1-3-8-15/h1-12H;1-11,20H,12-13H2/q-1;+1
InChIKeyRXHAIIJLJLLYAY-UHFFFAOYSA-N
MW1141.54 g/mol
LogP13.72
Rot. Bonds8

About 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738942) has the molecular formula C50H28BF24NO2 and a molecular weight of 1141.54 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139738942
Molecular FormulaC50H28BF24NO2
Molecular Weight1141.54 g/mol
Exact Mass1141.18
IUPAC Name2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;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+]1ccc2ccccc2c1CO)c1ccccc1
InChIInChI=1S/C32H12BF24.C18H16NO2/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;20-13-17-16-9-5-4-6-14(16)10-11-19(17)12-18(21)15-7-2-1-3-8-15/h1-12H;1-11,20H,12-13H2/q-1;+1
InChIKeyRXHAIIJLJLLYAY-UHFFFAOYSA-N
XLogP13.72
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.54
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738942) is 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;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+]1ccc2ccccc2c1CO)c1ccccc1.
What is the InChIKey of 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is RXHAIIJLJLLYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H16NO2/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;20-13-17-16-9-5-4-6-14(16)10-11-19(17)12-18(21)15-7-2-1-3-8-15/h1-12H;1-11,20H,12-13H2/q-1;+1.
What are the key properties of 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1141.54 g/mol, XLogP of 13.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).