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

C46H24BF24NOS — CID 139744049

IUPAC3-benzyl-1,3-benzothiazol-3-ium-5-ol;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.Oc1ccc2sc[n+](Cc3ccccc3)c2c1
InChIInChI=1S/C32H12BF24.C14H11NOS/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;16-12-6-7-14-13(8-12)15(10-17-14)9-11-4-2-1-3-5-11/h1-12H;1-8,10H,9H2/q-1;/p+1
InChIKeyOAMNMYAVSPOHII-UHFFFAOYSA-O
MW1105.53 g/mol
LogP14.16
Rot. Bonds6

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

3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744049) has the molecular formula C46H24BF24NOS and a molecular weight of 1105.53 g/mol. Its IUPAC name is 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744049
Molecular FormulaC46H24BF24NOS
Molecular Weight1105.53 g/mol
Exact Mass1105.13
IUPAC Name3-benzyl-1,3-benzothiazol-3-ium-5-ol;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.Oc1ccc2sc[n+](Cc3ccccc3)c2c1
InChIInChI=1S/C32H12BF24.C14H11NOS/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;16-12-6-7-14-13(8-12)15(10-17-14)9-11-4-2-1-3-5-11/h1-12H;1-8,10H,9H2/q-1;/p+1
InChIKeyOAMNMYAVSPOHII-UHFFFAOYSA-O
XLogP14.16
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.53
LogP ≤ 514.16
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 3-benzyl-1,3-benzothiazol-3-ium-5-ol;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-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744049) is 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-benzyl-1,3-benzothiazol-3-ium-5-ol;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.Oc1ccc2sc[n+](Cc3ccccc3)c2c1.
What is the InChIKey of 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is OAMNMYAVSPOHII-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C14H11NOS/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;16-12-6-7-14-13(8-12)15(10-17-14)9-11-4-2-1-3-5-11/h1-12H;1-8,10H,9H2/q-1;/p+1.
What are the key properties of 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1105.53 g/mol, XLogP of 14.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,3-benzothiazol-3-ium-5-ol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).