1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene

C44H18F16O4S2 — CID 59341620

IUPAC1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene
SMILESCOc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccccc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(OC)c(F)c5F)c(F)c4F)cc3-c3ccccc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C44H18F16O4S2/c1-61-37-21(45)29(53)41(30(54)22(37)46)65-43-33(57)25(49)39(26(50)34(43)58)63-19-13-18(16-11-7-4-8-12-16)20(14-17(19)15-9-5-3-6-10-15)64-40-27(51)35(59)44(36(60)28(40)52)66-42-31(55)23(47)38(62-2)24(48)32(42)56/h3-14H,1-2H3
InChIKeyWFDXKZZRQJAVKI-UHFFFAOYSA-N
MW978.73 g/mol
LogP15.15
Rot. Bonds12

About 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene

1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene (PubChem CID 59341620) has the molecular formula C44H18F16O4S2 and a molecular weight of 978.73 g/mol. Its IUPAC name is 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene
PubChem CID59341620
Molecular FormulaC44H18F16O4S2
Molecular Weight978.73 g/mol
Exact Mass978.04
IUPAC Name1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene
SMILESCOc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccccc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(OC)c(F)c5F)c(F)c4F)cc3-c3ccccc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C44H18F16O4S2/c1-61-37-21(45)29(53)41(30(54)22(37)46)65-43-33(57)25(49)39(26(50)34(43)58)63-19-13-18(16-11-7-4-8-12-16)20(14-17(19)15-9-5-3-6-10-15)64-40-27(51)35(59)44(36(60)28(40)52)66-42-31(55)23(47)38(62-2)24(48)32(42)56/h3-14H,1-2H3
InChIKeyWFDXKZZRQJAVKI-UHFFFAOYSA-N
XLogP15.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.73
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene with MolForge

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Related Compounds

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CID 71604941
1-[4-[(E)-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenyl)phenyl]benzene
CID 18339407
1,4-Bis[4-(3-fluorophenoxy)phenoxy]-2,3-dimethylbenzene
CID 22338505
2-Butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene
CID 22338550
Bis[4-(4-(3-trifluoromethylphenoxy) phenoxy)phenyl] sulfone
CID 53800185
1,2,4,5-Tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 57684152
1-(3-Ethenylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
CID 57912302
1-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 57996402
1-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 57996877
1,2,4,5-Tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene
CID 58185845
1,2,4,5-Tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzene
CID 58185868

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene?
The IUPAC name of 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene (CID 59341620) is 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene.
What is the SMILES notation for 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene?
The canonical SMILES for 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene is COc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccccc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(OC)c(F)c5F)c(F)c4F)cc3-c3ccccc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene?
The InChIKey is WFDXKZZRQJAVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H18F16O4S2/c1-61-37-21(45)29(53)41(30(54)22(37)46)65-43-33(57)25(49)39(26(50)34(43)58)63-19-13-18(16-11-7-4-8-12-16)20(14-17(19)15-9-5-3-6-10-15)64-40-27(51)35(59)44(36(60)28(40)52)66-42-31(55)23(47)38(62-2)24(48)32(42)56/h3-14H,1-2H3.
What are the key properties of 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene?
1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene has a molecular weight of 978.73 g/mol, XLogP of 15.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene is sourced from PubChem (CID 59341620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).