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

C42H12F18O2S2 — CID 59341623

IUPAC1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccccc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3-c3ccccc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C42H12F18O2S2/c43-19-21(45)29(53)39(30(54)22(19)46)63-41-33(57)25(49)37(26(50)34(41)58)61-17-12-16(14-9-5-2-6-10-14)18(11-15(17)13-7-3-1-4-8-13)62-38-27(51)35(59)42(36(60)28(38)52)64-40-31(55)23(47)20(44)24(48)32(40)56/h1-12H
InChIKeyGLDJGBULZKTBEL-UHFFFAOYSA-N
MW954.65 g/mol
LogP15.41
Rot. Bonds10

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

1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene (PubChem CID 59341623) has the molecular formula C42H12F18O2S2 and a molecular weight of 954.65 g/mol. Its IUPAC name is 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene
PubChem CID59341623
Molecular FormulaC42H12F18O2S2
Molecular Weight954.65 g/mol
Exact Mass954.00
IUPAC Name1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccccc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3-c3ccccc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C42H12F18O2S2/c43-19-21(45)29(53)39(30(54)22(19)46)63-41-33(57)25(49)37(26(50)34(41)58)61-17-12-16(14-9-5-2-6-10-14)18(11-15(17)13-7-3-1-4-8-13)62-38-27(51)35(59)42(36(60)28(38)52)64-40-31(55)23(47)20(44)24(48)32(40)56/h1-12H
InChIKeyGLDJGBULZKTBEL-UHFFFAOYSA-N
XLogP15.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.65
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene?
The IUPAC name of 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene (CID 59341623) is 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene.
What is the SMILES notation for 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene?
The canonical SMILES for 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene is Fc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccccc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)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-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene?
The InChIKey is GLDJGBULZKTBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H12F18O2S2/c43-19-21(45)29(53)39(30(54)22(19)46)63-41-33(57)25(49)37(26(50)34(41)58)61-17-12-16(14-9-5-2-6-10-14)18(11-15(17)13-7-3-1-4-8-13)62-38-27(51)35(59)42(36(60)28(38)52)64-40-31(55)23(47)20(44)24(48)32(40)56/h1-12H.
What are the key properties of 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene?
1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene has a molecular weight of 954.65 g/mol, XLogP of 15.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene is sourced from PubChem (CID 59341623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).