3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one

C28H14F10N2O5S2 — CID 59342049

IUPAC3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one
SMILESCC1(C)c2cccc(n2)-c2cc(c(F)c(SOOC(F)(F)F)c2F)C(=O)c2cc(c(F)c(S(=O)(=O)C(F)(F)F)c2F)-c2cccc1n2
InChIInChI=1S/C28H14F10N2O5S2/c1-26(2)17-7-3-5-15(39-17)11-9-13(20(30)24(19(11)29)46-45-44-27(33,34)35)23(41)14-10-12(16-6-4-8-18(26)40-16)21(31)25(22(14)32)47(42,43)28(36,37)38/h3-10H,1-2H3
InChIKeyBDYTUJAALUNMCF-UHFFFAOYSA-N
MW712.54 g/mol
LogP8.01
Rot. Bonds4

About 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one

3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one (PubChem CID 59342049) has the molecular formula C28H14F10N2O5S2 and a molecular weight of 712.54 g/mol. Its IUPAC name is 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one.

Molecular Properties

Compound Name3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one
PubChem CID59342049
Molecular FormulaC28H14F10N2O5S2
Molecular Weight712.54 g/mol
Exact Mass712.02
IUPAC Name3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one
SMILESCC1(C)c2cccc(n2)-c2cc(c(F)c(SOOC(F)(F)F)c2F)C(=O)c2cc(c(F)c(S(=O)(=O)C(F)(F)F)c2F)-c2cccc1n2
InChIInChI=1S/C28H14F10N2O5S2/c1-26(2)17-7-3-5-15(39-17)11-9-13(20(30)24(19(11)29)46-45-44-27(33,34)35)23(41)14-10-12(16-6-4-8-18(26)40-16)21(31)25(22(14)32)47(42,43)28(36,37)38/h3-10H,1-2H3
InChIKeyBDYTUJAALUNMCF-UHFFFAOYSA-N
XLogP8.01
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.54
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one?
The IUPAC name of 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one (CID 59342049) is 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one.
What is the SMILES notation for 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one?
The canonical SMILES for 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one is CC1(C)c2cccc(n2)-c2cc(c(F)c(SOOC(F)(F)F)c2F)C(=O)c2cc(c(F)c(S(=O)(=O)C(F)(F)F)c2F)-c2cccc1n2.
What is the InChIKey of 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one?
The InChIKey is BDYTUJAALUNMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F10N2O5S2/c1-26(2)17-7-3-5-15(39-17)11-9-13(20(30)24(19(11)29)46-45-44-27(33,34)35)23(41)14-10-12(16-6-4-8-18(26)40-16)21(31)25(22(14)32)47(42,43)28(36,37)38/h3-10H,1-2H3.
What are the key properties of 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one?
3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one has a molecular weight of 712.54 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one is sourced from PubChem (CID 59342049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).