4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H23BF24N2S — CID 139744101

IUPAC4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;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#Cc1ccc(C[n+]2csc3ccccc32)cc1
InChIInChI=1S/C32H12BF24.C15H11N2S/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;16-9-12-5-7-13(8-6-12)10-17-11-18-15-4-2-1-3-14(15)17/h1-12H;1-8,11H,10H2/q-1;+1
InChIKeyJTWDGFHBKNURAN-UHFFFAOYSA-N
MW1114.55 g/mol
LogP14.32
Rot. Bonds6

About 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744101) has the molecular formula C47H23BF24N2S and a molecular weight of 1114.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744101
Molecular FormulaC47H23BF24N2S
Molecular Weight1114.55 g/mol
Exact Mass1114.13
IUPAC Name4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;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#Cc1ccc(C[n+]2csc3ccccc32)cc1
InChIInChI=1S/C32H12BF24.C15H11N2S/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;16-9-12-5-7-13(8-6-12)10-17-11-18-15-4-2-1-3-14(15)17/h1-12H;1-8,11H,10H2/q-1;+1
InChIKeyJTWDGFHBKNURAN-UHFFFAOYSA-N
XLogP14.32
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.55
LogP ≤ 514.32
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 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744101) is 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;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#Cc1ccc(C[n+]2csc3ccccc32)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is JTWDGFHBKNURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H11N2S/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;16-9-12-5-7-13(8-6-12)10-17-11-18-15-4-2-1-3-14(15)17/h1-12H;1-8,11H,10H2/q-1;+1.
What are the key properties of 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1114.55 g/mol, XLogP of 14.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).