30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)

C48H34F6O8S2 — CID 12957297

IUPAC30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1c2c3cc4c1CCc1cc5c([o+]c14)c1cc4c(cc1CC5)CCc1cc5c(cc14)c1[o+]c4c(cc1CC5)CCc1cc(c3cc14)CC2
InChIInChI=1S/C46H34O2.2CHF3O3S/c1-2-24-14-28-6-10-32-18-34-12-8-30-16-26-4-3-25-15-29-7-11-33-17-31-9-5-27-13-23(1)35-19-39(27)43(31)47-45(33)41(29)21-37(25)38(26)22-42(30)46(34)48-44(32)40(28)20-36(24)35;2*2-1(3,4)8(5,6)7/h13-22H,1-12H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyWANWJVCPIODFAT-UHFFFAOYSA-L
MW916.91 g/mol
LogP10.73
Rot. Bonds

About 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)

30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate) (PubChem CID 12957297) has the molecular formula C48H34F6O8S2 and a molecular weight of 916.91 g/mol. Its IUPAC name is 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)
PubChem CID12957297
Molecular FormulaC48H34F6O8S2
Molecular Weight916.91 g/mol
Exact Mass916.16
IUPAC Name30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1c2c3cc4c1CCc1cc5c([o+]c14)c1cc4c(cc1CC5)CCc1cc5c(cc14)c1[o+]c4c(cc1CC5)CCc1cc(c3cc14)CC2
InChIInChI=1S/C46H34O2.2CHF3O3S/c1-2-24-14-28-6-10-32-18-34-12-8-30-16-26-4-3-25-15-29-7-11-33-17-31-9-5-27-13-23(1)35-19-39(27)43(31)47-45(33)41(29)21-37(25)38(26)22-42(30)46(34)48-44(32)40(28)20-36(24)35;2*2-1(3,4)8(5,6)7/h13-22H,1-12H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyWANWJVCPIODFAT-UHFFFAOYSA-L
XLogP10.73
TPSA137.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.91
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

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copper;bis(trifluoromethanesulfonate);trihydrate
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Frequently Asked Questions

What is the IUPAC name of 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate) (CID 12957297) is 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1c2c3cc4c1CCc1cc5c([o+]c14)c1cc4c(cc1CC5)CCc1cc5c(cc14)c1[o+]c4c(cc1CC5)CCc1cc(c3cc14)CC2.
What is the InChIKey of 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)?
The InChIKey is WANWJVCPIODFAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H34O2.2CHF3O3S/c1-2-24-14-28-6-10-32-18-34-12-8-30-16-26-4-3-25-15-29-7-11-33-17-31-9-5-27-13-23(1)35-19-39(27)43(31)47-45(33)41(29)21-37(25)38(26)22-42(30)46(34)48-44(32)40(28)20-36(24)35;2*2-1(3,4)8(5,6)7/h13-22H,1-12H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)?
30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate) has a molecular weight of 916.91 g/mol, XLogP of 10.73, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 12957297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).