[11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate

C25H23F3O5S — CID 54756757

IUPAC[11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)cc(-c2cc3ccc2CCc2ccc(c(OS(=O)(=O)C(F)(F)F)c2)CC3)c1
InChIInChI=1S/C25H23F3O5S/c1-31-21-13-20(14-22(15-21)32-2)23-11-16-3-7-18(23)8-4-17-6-10-19(9-5-16)24(12-17)33-34(29,30)25(26,27)28/h3,6-7,10-15H,4-5,8-9H2,1-2H3
InChIKeyXRWCCWPJRNWMRJ-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.48
Rot. Bonds5

About [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate

[11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate (PubChem CID 54756757) has the molecular formula C25H23F3O5S and a molecular weight of 492.52 g/mol. Its IUPAC name is [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate
PubChem CID54756757
Molecular FormulaC25H23F3O5S
Molecular Weight492.52 g/mol
Exact Mass492.12
IUPAC Name[11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)cc(-c2cc3ccc2CCc2ccc(c(OS(=O)(=O)C(F)(F)F)c2)CC3)c1
InChIInChI=1S/C25H23F3O5S/c1-31-21-13-20(14-22(15-21)32-2)23-11-16-3-7-18(23)8-4-17-6-10-19(9-5-16)24(12-17)33-34(29,30)25(26,27)28/h3,6-7,10-15H,4-5,8-9H2,1-2H3
InChIKeyXRWCCWPJRNWMRJ-UHFFFAOYSA-N
XLogP5.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate?
The IUPAC name of [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate (CID 54756757) is [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate?
The canonical SMILES for [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate is COc1cc(OC)cc(-c2cc3ccc2CCc2ccc(c(OS(=O)(=O)C(F)(F)F)c2)CC3)c1.
What is the InChIKey of [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate?
The InChIKey is XRWCCWPJRNWMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O5S/c1-31-21-13-20(14-22(15-21)32-2)23-11-16-3-7-18(23)8-4-17-6-10-19(9-5-16)24(12-17)33-34(29,30)25(26,27)28/h3,6-7,10-15H,4-5,8-9H2,1-2H3.
What are the key properties of [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate?
[11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate has a molecular weight of 492.52 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(3,5-dimethoxyphenyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54756757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).