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

C46H23BF24N2O2S — CID 139744182

IUPAC3-[(3-nitrophenyl)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.O=[N+]([O-])c1cccc(C[n+]2csc3ccccc32)c1
InChIInChI=1S/C32H12BF24.C14H11N2O2S/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;17-16(18)12-5-3-4-11(8-12)9-15-10-19-14-7-2-1-6-13(14)15/h1-12H;1-8,10H,9H2/q-1;+1
InChIKeyWYLXOGMRSIAUNW-UHFFFAOYSA-N
MW1134.53 g/mol
LogP14.36
Rot. Bonds7

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

3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744182) has the molecular formula C46H23BF24N2O2S and a molecular weight of 1134.53 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744182
Molecular FormulaC46H23BF24N2O2S
Molecular Weight1134.53 g/mol
Exact Mass1134.12
IUPAC Name3-[(3-nitrophenyl)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.O=[N+]([O-])c1cccc(C[n+]2csc3ccccc32)c1
InChIInChI=1S/C32H12BF24.C14H11N2O2S/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;17-16(18)12-5-3-4-11(8-12)9-15-10-19-14-7-2-1-6-13(14)15/h1-12H;1-8,10H,9H2/q-1;+1
InChIKeyWYLXOGMRSIAUNW-UHFFFAOYSA-N
XLogP14.36
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.53
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744182) is 3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-[(3-nitrophenyl)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.O=[N+]([O-])c1cccc(C[n+]2csc3ccccc32)c1.
What is the InChIKey of 3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is WYLXOGMRSIAUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H11N2O2S/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;17-16(18)12-5-3-4-11(8-12)9-15-10-19-14-7-2-1-6-13(14)15/h1-12H;1-8,10H,9H2/q-1;+1.
What are the key properties of 3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1134.53 g/mol, XLogP of 14.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).