2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C51H26BF24NOS — CID 139744110

IUPAC2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;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=C(C[n+]1csc2ccccc21)c1cccc2ccccc12
InChIInChI=1S/C32H12BF24.C19H14NOS/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;21-18(12-20-13-22-19-11-4-3-10-17(19)20)16-9-5-7-14-6-1-2-8-15(14)16/h1-12H;1-11,13H,12H2/q-1;+1
InChIKeyQGDUQYOPQYYRDG-UHFFFAOYSA-N
MW1167.61 g/mol
LogP15.44
Rot. Bonds7

About 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744110) has the molecular formula C51H26BF24NOS and a molecular weight of 1167.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744110
Molecular FormulaC51H26BF24NOS
Molecular Weight1167.61 g/mol
Exact Mass1167.14
IUPAC Name2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;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=C(C[n+]1csc2ccccc21)c1cccc2ccccc12
InChIInChI=1S/C32H12BF24.C19H14NOS/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;21-18(12-20-13-22-19-11-4-3-10-17(19)20)16-9-5-7-14-6-1-2-8-15(14)16/h1-12H;1-11,13H,12H2/q-1;+1
InChIKeyQGDUQYOPQYYRDG-UHFFFAOYSA-N
XLogP15.44
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.61
LogP ≤ 515.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744110) is 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;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=C(C[n+]1csc2ccccc21)c1cccc2ccccc12.
What is the InChIKey of 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QGDUQYOPQYYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C19H14NOS/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;21-18(12-20-13-22-19-11-4-3-10-17(19)20)16-9-5-7-14-6-1-2-8-15(14)16/h1-12H;1-11,13H,12H2/q-1;+1.
What are the key properties of 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1167.61 g/mol, XLogP of 15.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-3-ium-3-yl)-1-naphthalen-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).