[8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate

C57H27F9O12S3 — CID 134954940

IUPAC[8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2cc3cccc(OC#Cc4cc(C#COc5cccc6cc7cccc(OS(=O)(=O)C(F)(F)F)c7cc56)cc(C#COc5cccc6cc7cccc(OS(=O)(=O)C(F)(F)F)c7cc56)c4)c3cc12)C(F)(F)F
InChIInChI=1S/C57H27F9O12S3/c58-55(59,60)79(67,68)76-52-16-4-10-40-28-37-7-1-13-49(43(37)31-46(40)52)73-22-19-34-25-35(20-23-74-50-14-2-8-38-29-41-11-5-17-53(47(41)32-44(38)50)77-80(69,70)56(61,62)63)27-36(26-34)21-24-75-51-15-3-9-39-30-42-12-6-18-54(48(42)33-45(39)51)78-81(71,72)57(64,65)66/h1-18,25-33H
InChIKeyMLFKEIQQZOGEDI-UHFFFAOYSA-N
MW1171.01 g/mol
LogP13.45
Rot. Bonds9

About [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate

[8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate (PubChem CID 134954940) has the molecular formula C57H27F9O12S3 and a molecular weight of 1171.01 g/mol. Its IUPAC name is [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate
PubChem CID134954940
Molecular FormulaC57H27F9O12S3
Molecular Weight1171.01 g/mol
Exact Mass1170.05
IUPAC Name[8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2cc3cccc(OC#Cc4cc(C#COc5cccc6cc7cccc(OS(=O)(=O)C(F)(F)F)c7cc56)cc(C#COc5cccc6cc7cccc(OS(=O)(=O)C(F)(F)F)c7cc56)c4)c3cc12)C(F)(F)F
InChIInChI=1S/C57H27F9O12S3/c58-55(59,60)79(67,68)76-52-16-4-10-40-28-37-7-1-13-49(43(37)31-46(40)52)73-22-19-34-25-35(20-23-74-50-14-2-8-38-29-41-11-5-17-53(47(41)32-44(38)50)77-80(69,70)56(61,62)63)27-36(26-34)21-24-75-51-15-3-9-39-30-42-12-6-18-54(48(42)33-45(39)51)78-81(71,72)57(64,65)66/h1-18,25-33H
InChIKeyMLFKEIQQZOGEDI-UHFFFAOYSA-N
XLogP13.45
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.01
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-diol, 16,17-dimethoxy-, 5,10-bis(hydrogen sulfate), sodium salt (1:2)
CID 102279
4,4'-Biphenanthrene-3,3'-diylbis(trifluoromethanesulfonate)
CID 15430168
[6-Phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 23024156
[2-[3-Methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 58589894
1,5-Dimethoxy-9,10-bis(phenylethynyl)anthracene
CID 71421348
2'-Methoxy-2-trifluoromethanesulfonyloxy-1,1'-binaphthalene
CID 71533841
[7-Methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 23024166
1,6,11-Tris(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]triphenylene
CID 141764600
[1-[2-[(2-Methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 5243868
(3-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10252223
(5-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10320577
[1-[2-Bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 10372219

Frequently Asked Questions

What is the IUPAC name of [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate (CID 134954940) is [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc2cc3cccc(OC#Cc4cc(C#COc5cccc6cc7cccc(OS(=O)(=O)C(F)(F)F)c7cc56)cc(C#COc5cccc6cc7cccc(OS(=O)(=O)C(F)(F)F)c7cc56)c4)c3cc12)C(F)(F)F.
What is the InChIKey of [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate?
The InChIKey is MLFKEIQQZOGEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H27F9O12S3/c58-55(59,60)79(67,68)76-52-16-4-10-40-28-37-7-1-13-49(43(37)31-46(40)52)73-22-19-34-25-35(20-23-74-50-14-2-8-38-29-41-11-5-17-53(47(41)32-44(38)50)77-80(69,70)56(61,62)63)27-36(26-34)21-24-75-51-15-3-9-39-30-42-12-6-18-54(48(42)33-45(39)51)78-81(71,72)57(64,65)66/h1-18,25-33H.
What are the key properties of [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate?
[8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate has a molecular weight of 1171.01 g/mol, XLogP of 13.45, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[3,5-bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134954940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).