[4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

C39H21F13S — CID 134376554

IUPAC[4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESCCc1cc(-c2c(F)cc3cc(C)cc(F)c3c2F)cc(F)c1C#Cc1ccc(-c2ccc(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C39H21F13S/c1-3-21-13-25(37-33(44)18-24-10-19(2)11-32(43)36(24)38(37)47)17-31(42)26(21)7-4-20-5-8-27(29(40)12-20)22-6-9-28(30(41)14-22)23-15-34(45)39(35(46)16-23)53(48,49,50,51)52/h5-6,8-18H,3H2,1-2H3
InChIKeyPMHPQVFLFHVRQY-UHFFFAOYSA-N
MW768.64 g/mol
LogP13.88
Rot. Bonds5

About [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

[4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 134376554) has the molecular formula C39H21F13S and a molecular weight of 768.64 g/mol. Its IUPAC name is [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
PubChem CID134376554
Molecular FormulaC39H21F13S
Molecular Weight768.64 g/mol
Exact Mass768.12
IUPAC Name[4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESCCc1cc(-c2c(F)cc3cc(C)cc(F)c3c2F)cc(F)c1C#Cc1ccc(-c2ccc(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C39H21F13S/c1-3-21-13-25(37-33(44)18-24-10-19(2)11-32(43)36(24)38(37)47)17-31(42)26(21)7-4-20-5-8-27(29(40)12-20)22-6-9-28(30(41)14-22)23-15-34(45)39(35(46)16-23)53(48,49,50,51)52/h5-6,8-18H,3H2,1-2H3
InChIKeyPMHPQVFLFHVRQY-UHFFFAOYSA-N
XLogP13.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.64
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (CID 134376554) is [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is CCc1cc(-c2c(F)cc3cc(C)cc(F)c3c2F)cc(F)c1C#Cc1ccc(-c2ccc(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The InChIKey is PMHPQVFLFHVRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21F13S/c1-3-21-13-25(37-33(44)18-24-10-19(2)11-32(43)36(24)38(37)47)17-31(42)26(21)7-4-20-5-8-27(29(40)12-20)22-6-9-28(30(41)14-22)23-15-34(45)39(35(46)16-23)53(48,49,50,51)52/h5-6,8-18H,3H2,1-2H3.
What are the key properties of [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
[4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 768.64 g/mol, XLogP of 13.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 134376554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).