[3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate

C68H58F6O6S2 — CID 89403248

IUPAC[3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4ccc(-c5cc6cc(-c7ccc8c9cc(C(C)(C)C)cc%10cc(C(C)(C)C)cc(c%11cccc7c%118)c%109)c(OS(=O)(=O)C(F)(F)F)cc6cc5OS(=O)(=O)C(F)(F)F)c5cccc(c(c1)c23)c54
InChIInChI=1S/C68H58F6O6S2/c1-63(2,3)39-23-37-25-41(65(7,8)9)33-55-49-21-19-43(45-15-13-17-47(61(45)49)53(31-39)59(37)55)51-27-35-28-52(58(80-82(77,78)68(72,73)74)30-36(35)29-57(51)79-81(75,76)67(69,70)71)44-20-22-50-56-34-42(66(10,11)12)26-38-24-40(64(4,5)6)32-54(60(38)56)48-18-14-16-46(44)62(48)50/h13-34H,1-12H3
InChIKeyYAHNNFNAPHDVGM-UHFFFAOYSA-N
MW1149.33 g/mol
LogP19.92
Rot. Bonds6

About [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate

[3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 89403248) has the molecular formula C68H58F6O6S2 and a molecular weight of 1149.33 g/mol. Its IUPAC name is [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID89403248
Molecular FormulaC68H58F6O6S2
Molecular Weight1149.33 g/mol
Exact Mass1148.36
IUPAC Name[3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4ccc(-c5cc6cc(-c7ccc8c9cc(C(C)(C)C)cc%10cc(C(C)(C)C)cc(c%11cccc7c%118)c%109)c(OS(=O)(=O)C(F)(F)F)cc6cc5OS(=O)(=O)C(F)(F)F)c5cccc(c(c1)c23)c54
InChIInChI=1S/C68H58F6O6S2/c1-63(2,3)39-23-37-25-41(65(7,8)9)33-55-49-21-19-43(45-15-13-17-47(61(45)49)53(31-39)59(37)55)51-27-35-28-52(58(80-82(77,78)68(72,73)74)30-36(35)29-57(51)79-81(75,76)67(69,70)71)44-20-22-50-56-34-42(66(10,11)12)26-38-24-40(64(4,5)6)32-54(60(38)56)48-18-14-16-46(44)62(48)50/h13-34H,1-12H3
InChIKeyYAHNNFNAPHDVGM-UHFFFAOYSA-N
XLogP19.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.33
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate (CID 89403248) is [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4ccc(-c5cc6cc(-c7ccc8c9cc(C(C)(C)C)cc%10cc(C(C)(C)C)cc(c%11cccc7c%118)c%109)c(OS(=O)(=O)C(F)(F)F)cc6cc5OS(=O)(=O)C(F)(F)F)c5cccc(c(c1)c23)c54.
What is the InChIKey of [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is YAHNNFNAPHDVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58F6O6S2/c1-63(2,3)39-23-37-25-41(65(7,8)9)33-55-49-21-19-43(45-15-13-17-47(61(45)49)53(31-39)59(37)55)51-27-35-28-52(58(80-82(77,78)68(72,73)74)30-36(35)29-57(51)79-81(75,76)67(69,70)71)44-20-22-50-56-34-42(66(10,11)12)26-38-24-40(64(4,5)6)32-54(60(38)56)48-18-14-16-46(44)62(48)50/h13-34H,1-12H3.
What are the key properties of [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
[3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 1149.33 g/mol, XLogP of 19.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89403248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).