3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H28BF24NS — CID 139744038

IUPAC3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;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.c1ccc(C[n+]2csc3c(-c4ccccc4)cccc32)cc1
InChIInChI=1S/C32H12BF24.C20H16NS/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;1-3-8-16(9-4-1)14-21-15-22-20-18(12-7-13-19(20)21)17-10-5-2-6-11-17/h1-12H;1-13,15H,14H2/q-1;+1
InChIKeyRIXZHHSLUPWXGB-UHFFFAOYSA-N
MW1165.63 g/mol
LogP16.12
Rot. Bonds7

About 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744038) has the molecular formula C52H28BF24NS and a molecular weight of 1165.63 g/mol. Its IUPAC name is 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744038
Molecular FormulaC52H28BF24NS
Molecular Weight1165.63 g/mol
Exact Mass1165.17
IUPAC Name3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;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.c1ccc(C[n+]2csc3c(-c4ccccc4)cccc32)cc1
InChIInChI=1S/C32H12BF24.C20H16NS/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;1-3-8-16(9-4-1)14-21-15-22-20-18(12-7-13-19(20)21)17-10-5-2-6-11-17/h1-12H;1-13,15H,14H2/q-1;+1
InChIKeyRIXZHHSLUPWXGB-UHFFFAOYSA-N
XLogP16.12
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.63
LogP ≤ 516.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744038) is 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;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.c1ccc(C[n+]2csc3c(-c4ccccc4)cccc32)cc1.
What is the InChIKey of 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is RIXZHHSLUPWXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H16NS/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;1-3-8-16(9-4-1)14-21-15-22-20-18(12-7-13-19(20)21)17-10-5-2-6-11-17/h1-12H;1-13,15H,14H2/q-1;+1.
What are the key properties of 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1165.63 g/mol, XLogP of 16.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).