[3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate

C40H32F6O6S2 — CID 89064523

IUPAC[3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate
SMILESCCC1(C)C=CC(C)=C(c2c(C)ccc3ccc(-c4cccc(OS(=O)(=O)C(F)(F)F)c4)cc23)c2cc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)ccc21
InChIInChI=1S/C40H32F6O6S2/c1-5-38(4)19-18-25(3)37(34-23-30(16-17-35(34)38)28-9-7-11-32(21-28)52-54(49,50)40(44,45)46)36-24(2)12-13-26-14-15-29(22-33(26)36)27-8-6-10-31(20-27)51-53(47,48)39(41,42)43/h6-23H,5H2,1-4H3
InChIKeyKNXSGLHSXZLGAX-UHFFFAOYSA-N
MW786.81 g/mol
LogP11.00
Rot. Bonds8

About [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate

[3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 89064523) has the molecular formula C40H32F6O6S2 and a molecular weight of 786.81 g/mol. Its IUPAC name is [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID89064523
Molecular FormulaC40H32F6O6S2
Molecular Weight786.81 g/mol
Exact Mass786.15
IUPAC Name[3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate
SMILESCCC1(C)C=CC(C)=C(c2c(C)ccc3ccc(-c4cccc(OS(=O)(=O)C(F)(F)F)c4)cc23)c2cc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)ccc21
InChIInChI=1S/C40H32F6O6S2/c1-5-38(4)19-18-25(3)37(34-23-30(16-17-35(34)38)28-9-7-11-32(21-28)52-54(49,50)40(44,45)46)36-24(2)12-13-26-14-15-29(22-33(26)36)27-8-6-10-31(20-27)51-53(47,48)39(41,42)43/h6-23H,5H2,1-4H3
InChIKeyKNXSGLHSXZLGAX-UHFFFAOYSA-N
XLogP11.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.81
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate (CID 89064523) is [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate is CCC1(C)C=CC(C)=C(c2c(C)ccc3ccc(-c4cccc(OS(=O)(=O)C(F)(F)F)c4)cc23)c2cc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)ccc21.
What is the InChIKey of [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is KNXSGLHSXZLGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F6O6S2/c1-5-38(4)19-18-25(3)37(34-23-30(16-17-35(34)38)28-9-7-11-32(21-28)52-54(49,50)40(44,45)46)36-24(2)12-13-26-14-15-29(22-33(26)36)27-8-6-10-31(20-27)51-53(47,48)39(41,42)43/h6-23H,5H2,1-4H3.
What are the key properties of [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate?
[3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 786.81 g/mol, XLogP of 11.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[9-ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89064523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).