3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C46H19BF29NS — CID 139744209

IUPAC3-[(2,3,4,5,6-pentafluorophenyl)methyl]-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.Fc1c(F)c(F)c(C[n+]2csc3ccccc32)c(F)c1F
InChIInChI=1S/C32H12BF24.C14H7F5NS/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;15-10-7(11(16)13(18)14(19)12(10)17)5-20-6-21-9-4-2-1-3-8(9)20/h1-12H;1-4,6H,5H2/q-1;+1
InChIKeyQSQYFKPUERGHFJ-UHFFFAOYSA-N
MW1179.49 g/mol
LogP15.15
Rot. Bonds6

About 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744209) has the molecular formula C46H19BF29NS and a molecular weight of 1179.49 g/mol. Its IUPAC name is 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744209
Molecular FormulaC46H19BF29NS
Molecular Weight1179.49 g/mol
Exact Mass1179.09
IUPAC Name3-[(2,3,4,5,6-pentafluorophenyl)methyl]-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.Fc1c(F)c(F)c(C[n+]2csc3ccccc32)c(F)c1F
InChIInChI=1S/C32H12BF24.C14H7F5NS/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;15-10-7(11(16)13(18)14(19)12(10)17)5-20-6-21-9-4-2-1-3-8(9)20/h1-12H;1-4,6H,5H2/q-1;+1
InChIKeyQSQYFKPUERGHFJ-UHFFFAOYSA-N
XLogP15.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.49
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744209) is 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-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.Fc1c(F)c(F)c(C[n+]2csc3ccccc32)c(F)c1F.
What is the InChIKey of 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QSQYFKPUERGHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H7F5NS/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;15-10-7(11(16)13(18)14(19)12(10)17)5-20-6-21-9-4-2-1-3-8(9)20/h1-12H;1-4,6H,5H2/q-1;+1.
What are the key properties of 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1179.49 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).