13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide

C40H18F4O3S2 — CID 155607371

IUPAC13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide
SMILESO=S1C2=C(C(c3cc(F)cc(F)c3)=c3cc4cc5c(cc4cc32)=C(c2cc(F)cc(F)c2)C2=C5S(=O)(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C40H18F4O3S2/c41-23-9-21(10-24(42)17-23)35-29-13-20-16-32-30(14-19(20)15-31(29)39-37(35)27-5-1-3-7-33(27)48(39)45)36(22-11-25(43)18-26(44)12-22)38-28-6-2-4-8-34(28)49(46,47)40(32)38/h1-18H
InChIKeyXKMBDCNAKFKJPB-UHFFFAOYSA-N
MW686.71 g/mol
LogP7.47
Rot. Bonds2

About 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide

13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide (PubChem CID 155607371) has the molecular formula C40H18F4O3S2 and a molecular weight of 686.71 g/mol. Its IUPAC name is 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide.

Molecular Properties

Compound Name13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide
PubChem CID155607371
Molecular FormulaC40H18F4O3S2
Molecular Weight686.71 g/mol
Exact Mass686.06
IUPAC Name13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide
SMILESO=S1C2=C(C(c3cc(F)cc(F)c3)=c3cc4cc5c(cc4cc32)=C(c2cc(F)cc(F)c2)C2=C5S(=O)(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C40H18F4O3S2/c41-23-9-21(10-24(42)17-23)35-29-13-20-16-32-30(14-19(20)15-31(29)39-37(35)27-5-1-3-7-33(27)48(39)45)36(22-11-25(43)18-26(44)12-22)38-28-6-2-4-8-34(28)49(46,47)40(32)38/h1-18H
InChIKeyXKMBDCNAKFKJPB-UHFFFAOYSA-N
XLogP7.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide with MolForge

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Related Compounds

13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide
CID 155086901
13,28-bis(2,4,6-trimethylphenyl)-11λ6,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 11,11-dioxide;13,28-bis(2,4,6-trimethylphenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide;26-methylidene-13,28-bis(2,4,6-trimethylphenyl)-11λ6,26λ4-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 11,11-dioxide
CID 160794996
2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide
CID 171383098
13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide
CID 155086948
cobalt;10-oxothioxanthen-9-one
CID 158047817
2-bromo-3-(3,5-difluorophenyl)inden-1-one
CID 123876513
dibenzothiophene 5-oxide
CID 13898
2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide
CID 158636118
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
CID 134572110
2-(3,5-difluorophenyl)naphthalene-1,4-dione
CID 135012778

Frequently Asked Questions

What is the IUPAC name of 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide?
The IUPAC name of 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide (CID 155607371) is 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide.
What is the SMILES notation for 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide?
The canonical SMILES for 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide is O=S1C2=C(C(c3cc(F)cc(F)c3)=c3cc4cc5c(cc4cc32)=C(c2cc(F)cc(F)c2)C2=C5S(=O)(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide?
The InChIKey is XKMBDCNAKFKJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18F4O3S2/c41-23-9-21(10-24(42)17-23)35-29-13-20-16-32-30(14-19(20)15-31(29)39-37(35)27-5-1-3-7-33(27)48(39)45)36(22-11-25(43)18-26(44)12-22)38-28-6-2-4-8-34(28)49(46,47)40(32)38/h1-18H.
What are the key properties of 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide?
13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide has a molecular weight of 686.71 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,28-bis(3,5-difluorophenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide is sourced from PubChem (CID 155607371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).