tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)

C104H120F18N2O30S2 — CID 139039725

IUPACtris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)
SMILESFC(F)(F)c1ccc(C[NH2+]c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc(C[NH2+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/3C24H32O8.2C15H11F6N.2CHF3O3S/c3*1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*16-14(17,18)11-3-1-10(2-4-11)9-22-13-7-5-12(6-8-13)15(19,20)21;2*2-1(3,4)8(5,6)7/h3*1-8H,9-20H2;2*1-8,22H,9H2;2*(H,5,6,7)
InChIKeyUODQCYQEPRCCLF-UHFFFAOYSA-N
MW2284.19 g/mol
LogP17.29
Rot. Bonds6

About tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)

tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium) (PubChem CID 139039725) has the molecular formula C104H120F18N2O30S2 and a molecular weight of 2284.19 g/mol. Its IUPAC name is tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium).

Molecular Properties

Compound Nametris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)
PubChem CID139039725
Molecular FormulaC104H120F18N2O30S2
Molecular Weight2284.19 g/mol
Exact Mass2282.71
IUPAC Nametris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)
SMILESFC(F)(F)c1ccc(C[NH2+]c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc(C[NH2+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/3C24H32O8.2C15H11F6N.2CHF3O3S/c3*1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*16-14(17,18)11-3-1-10(2-4-11)9-22-13-7-5-12(6-8-13)15(19,20)21;2*2-1(3,4)8(5,6)7/h3*1-8H,9-20H2;2*1-8,22H,9H2;2*(H,5,6,7)
InChIKeyUODQCYQEPRCCLF-UHFFFAOYSA-N
XLogP17.29
TPSA369.14 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds6
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002284.19
LogP ≤ 517.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium) 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 tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)?
The IUPAC name of tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium) (CID 139039725) is tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium).
What is the SMILES notation for tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)?
The canonical SMILES for tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium) is FC(F)(F)c1ccc(C[NH2+]c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc(C[NH2+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)?
The InChIKey is UODQCYQEPRCCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H32O8.2C15H11F6N.2CHF3O3S/c3*1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*16-14(17,18)11-3-1-10(2-4-11)9-22-13-7-5-12(6-8-13)15(19,20)21;2*2-1(3,4)8(5,6)7/h3*1-8H,9-20H2;2*1-8,22H,9H2;2*(H,5,6,7).
What are the key properties of tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium)?
tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium) has a molecular weight of 2284.19 g/mol, XLogP of 17.29, 6 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(trifluoromethanesulfonate);bis([4-(trifluoromethyl)phenyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium) is sourced from PubChem (CID 139039725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).