1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C55H30BF24NOS — CID 139744061

IUPAC1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;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=Cc1ccccc1)c1sc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C32H12BF24.C23H18NOS/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;25-21(16-15-18-9-3-1-4-10-18)23-24(17-19-11-5-2-6-12-19)20-13-7-8-14-22(20)26-23/h1-12H;1-16H,17H2/q-1;+1
InChIKeyABUKJOKDXKXNAF-UHFFFAOYSA-N
MW1219.68 g/mol
LogP16.35
Rot. Bonds9

About 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744061) has the molecular formula C55H30BF24NOS and a molecular weight of 1219.68 g/mol. Its IUPAC name is 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744061
Molecular FormulaC55H30BF24NOS
Molecular Weight1219.68 g/mol
Exact Mass1219.18
IUPAC Name1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;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=Cc1ccccc1)c1sc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C32H12BF24.C23H18NOS/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;25-21(16-15-18-9-3-1-4-10-18)23-24(17-19-11-5-2-6-12-19)20-13-7-8-14-22(20)26-23/h1-12H;1-16H,17H2/q-1;+1
InChIKeyABUKJOKDXKXNAF-UHFFFAOYSA-N
XLogP16.35
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.68
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744061) is 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;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=Cc1ccccc1)c1sc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ABUKJOKDXKXNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C23H18NOS/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;25-21(16-15-18-9-3-1-4-10-18)23-24(17-19-11-5-2-6-12-19)20-13-7-8-14-22(20)26-23/h1-12H;1-16H,17H2/q-1;+1.
What are the key properties of 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1219.68 g/mol, XLogP of 16.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).