3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C54H32BF24NOS — CID 139744206

IUPAC3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cccc(Oc2sc3ccccc3[n+]2Cc2ccccc2)c1C.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.C22H20NOS/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;1-16-9-8-13-20(17(16)2)24-22-23(15-18-10-4-3-5-11-18)19-12-6-7-14-21(19)25-22/h1-12H;3-14H,15H2,1-2H3/q-1;+1
InChIKeyWUQOXXIYCUKDOY-UHFFFAOYSA-N
MW1209.69 g/mol
LogP16.86
Rot. Bonds8

About 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744206) has the molecular formula C54H32BF24NOS and a molecular weight of 1209.69 g/mol. Its IUPAC name is 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744206
Molecular FormulaC54H32BF24NOS
Molecular Weight1209.69 g/mol
Exact Mass1209.19
IUPAC Name3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cccc(Oc2sc3ccccc3[n+]2Cc2ccccc2)c1C.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.C22H20NOS/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;1-16-9-8-13-20(17(16)2)24-22-23(15-18-10-4-3-5-11-18)19-12-6-7-14-21(19)25-22/h1-12H;3-14H,15H2,1-2H3/q-1;+1
InChIKeyWUQOXXIYCUKDOY-UHFFFAOYSA-N
XLogP16.86
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.69
LogP ≤ 516.86
H-Bond Donors ≤ 50
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 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744206) is 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1cccc(Oc2sc3ccccc3[n+]2Cc2ccccc2)c1C.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 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is WUQOXXIYCUKDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H20NOS/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;1-16-9-8-13-20(17(16)2)24-22-23(15-18-10-4-3-5-11-18)19-12-6-7-14-21(19)25-22/h1-12H;3-14H,15H2,1-2H3/q-1;+1.
What are the key properties of 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1209.69 g/mol, XLogP of 16.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2,3-dimethylphenoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).