3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H33BF24N2O3S — CID 139744088

About 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744088) has the molecular formula C47H33BF24N2O3S and a molecular weight of 1172.62 g/mol. Its IUPAC name is 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139744088
• Molecular Formula: C47H33BF24N2O3S
• Molecular Weight: 1172.62 g/mol
• Exact Mass: 1172.19
• IUPAC Name: 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: 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=[N+]([O-])CCCCCCCCO[n+]1csc2ccccc21
• InChI: InChI=1S/C32H12BF24.C15H21N2O3S/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;18-17(19)11-7-3-1-2-4-8-12-20-16-13-21-15-10-6-5-9-14(15)16/h1-12H;5-6,9-10,13H,1-4,7-8,11-12H2/q-1;+1
• InChIKey: BJDFJLWOLRTOCD-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 56.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.62
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744088) is 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;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=[N+]([O-])CCCCCCCCO[n+]1csc2ccccc21.

What is the InChIKey of 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is BJDFJLWOLRTOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H21N2O3S/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;18-17(19)11-7-3-1-2-4-8-12-20-16-13-21-15-10-6-5-9-14(15)16/h1-12H;5-6,9-10,13H,1-4,7-8,11-12H2/q-1;+1.

What are the key properties of 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1172.62 g/mol, XLogP of 14.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).