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

C44H25BF24N2OS — CID 139744158

IUPAC5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;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#CCCCCO[n+]1csc2ccccc21
InChIInChI=1S/C32H12BF24.C12H13N2OS/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;13-8-4-1-5-9-15-14-10-16-12-7-3-2-6-11(12)14/h1-12H;2-3,6-7,10H,1,4-5,9H2/q-1;+1
InChIKeyFJQCKXLXDRYDPE-UHFFFAOYSA-N
MW1096.53 g/mol
LogP13.53
Rot. Bonds9

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

5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744158) has the molecular formula C44H25BF24N2OS and a molecular weight of 1096.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744158
Molecular FormulaC44H25BF24N2OS
Molecular Weight1096.53 g/mol
Exact Mass1096.14
IUPAC Name5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;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#CCCCCO[n+]1csc2ccccc21
InChIInChI=1S/C32H12BF24.C12H13N2OS/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;13-8-4-1-5-9-15-14-10-16-12-7-3-2-6-11(12)14/h1-12H;2-3,6-7,10H,1,4-5,9H2/q-1;+1
InChIKeyFJQCKXLXDRYDPE-UHFFFAOYSA-N
XLogP13.53
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.53
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744158) is 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;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#CCCCCO[n+]1csc2ccccc21.
What is the InChIKey of 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is FJQCKXLXDRYDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C12H13N2OS/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;13-8-4-1-5-9-15-14-10-16-12-7-3-2-6-11(12)14/h1-12H;2-3,6-7,10H,1,4-5,9H2/q-1;+1.
What are the key properties of 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1096.53 g/mol, XLogP of 13.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-3-ium-3-yloxy)pentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).