[1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate

C31H23F3O5S — CID 53392925

IUPAC[1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
SMILESCc1cc(C)cc(-c2cc(OS(=O)(=O)C(F)(F)F)c(-c3cc(C)cc(C)c3)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C31H23F3O5S/c1-16-9-17(2)12-20(11-16)24-15-25(39-40(37,38)31(32,33)34)26(21-13-18(3)10-19(4)14-21)28-27(24)29(35)22-7-5-6-8-23(22)30(28)36/h5-15H,1-4H3
InChIKeyDNQKTQMYESLCBO-UHFFFAOYSA-N
MW564.58 g/mol
LogP7.26
Rot. Bonds4

About [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate

[1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate (PubChem CID 53392925) has the molecular formula C31H23F3O5S and a molecular weight of 564.58 g/mol. Its IUPAC name is [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
PubChem CID53392925
Molecular FormulaC31H23F3O5S
Molecular Weight564.58 g/mol
Exact Mass564.12
IUPAC Name[1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
SMILESCc1cc(C)cc(-c2cc(OS(=O)(=O)C(F)(F)F)c(-c3cc(C)cc(C)c3)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C31H23F3O5S/c1-16-9-17(2)12-20(11-16)24-15-25(39-40(37,38)31(32,33)34)26(21-13-18(3)10-19(4)14-21)28-27(24)29(35)22-7-5-6-8-23(22)30(28)36/h5-15H,1-4H3
InChIKeyDNQKTQMYESLCBO-UHFFFAOYSA-N
XLogP7.26
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate (CID 53392925) is [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate is Cc1cc(C)cc(-c2cc(OS(=O)(=O)C(F)(F)F)c(-c3cc(C)cc(C)c3)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is DNQKTQMYESLCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3O5S/c1-16-9-17(2)12-20(11-16)24-15-25(39-40(37,38)31(32,33)34)26(21-13-18(3)10-19(4)14-21)28-27(24)29(35)22-7-5-6-8-23(22)30(28)36/h5-15H,1-4H3.
What are the key properties of [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
[1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 564.58 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53392925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).