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

C50H24BF24N3S — CID 139744076

IUPAC2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;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.N#CC(C#N)=C(C[n+]1csc2ccccc21)c1ccccc1
InChIInChI=1S/C32H12BF24.C18H12N3S/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;19-10-15(11-20)16(14-6-2-1-3-7-14)12-21-13-22-18-9-5-4-8-17(18)21/h1-12H;1-9,13H,12H2/q-1;+1
InChIKeyQAYRJRBXFBSCEV-UHFFFAOYSA-N
MW1165.59 g/mol
LogP14.90
Rot. Bonds7

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

2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744076) has the molecular formula C50H24BF24N3S and a molecular weight of 1165.59 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744076
Molecular FormulaC50H24BF24N3S
Molecular Weight1165.59 g/mol
Exact Mass1165.14
IUPAC Name2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;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.N#CC(C#N)=C(C[n+]1csc2ccccc21)c1ccccc1
InChIInChI=1S/C32H12BF24.C18H12N3S/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;19-10-15(11-20)16(14-6-2-1-3-7-14)12-21-13-22-18-9-5-4-8-17(18)21/h1-12H;1-9,13H,12H2/q-1;+1
InChIKeyQAYRJRBXFBSCEV-UHFFFAOYSA-N
XLogP14.90
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.59
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744076) is 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;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.N#CC(C#N)=C(C[n+]1csc2ccccc21)c1ccccc1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QAYRJRBXFBSCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H12N3S/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;19-10-15(11-20)16(14-6-2-1-3-7-14)12-21-13-22-18-9-5-4-8-17(18)21/h1-12H;1-9,13H,12H2/q-1;+1.
What are the key properties of 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1165.59 g/mol, XLogP of 14.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).