2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane

C40H19F14NOS — CID 134376543

IUPAC2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(C#Cc6cc(F)c(C#CS(F)(F)(F)(F)F)cc6C)c(F)cc5c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C40H19F14NOS/c1-20-3-8-36(55-19-20)25-15-34(45)38(35(46)16-25)40(48,49)56-27-5-7-28(32(43)18-27)24-12-26-17-31(42)29(39(47)37(26)33(44)14-24)6-4-22-13-30(41)23(11-21(22)2)9-10-57(50,51,52,53)54/h3,5,7-8,11-19H,1-2H3
InChIKeyRWHOMMBKUADWRJ-UHFFFAOYSA-N
MW827.64 g/mol
LogP13.29
Rot. Bonds5

About 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane

2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane (PubChem CID 134376543) has the molecular formula C40H19F14NOS and a molecular weight of 827.64 g/mol. Its IUPAC name is 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane
PubChem CID134376543
Molecular FormulaC40H19F14NOS
Molecular Weight827.64 g/mol
Exact Mass827.10
IUPAC Name2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(C#Cc6cc(F)c(C#CS(F)(F)(F)(F)F)cc6C)c(F)cc5c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C40H19F14NOS/c1-20-3-8-36(55-19-20)25-15-34(45)38(35(46)16-25)40(48,49)56-27-5-7-28(32(43)18-27)24-12-26-17-31(42)29(39(47)37(26)33(44)14-24)6-4-22-13-30(41)23(11-21(22)2)9-10-57(50,51,52,53)54/h3,5,7-8,11-19H,1-2H3
InChIKeyRWHOMMBKUADWRJ-UHFFFAOYSA-N
XLogP13.29
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.64
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane?
The IUPAC name of 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane (CID 134376543) is 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane.
What is the SMILES notation for 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane?
The canonical SMILES for 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane is Cc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(C#Cc6cc(F)c(C#CS(F)(F)(F)(F)F)cc6C)c(F)cc5c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane?
The InChIKey is RWHOMMBKUADWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H19F14NOS/c1-20-3-8-36(55-19-20)25-15-34(45)38(35(46)16-25)40(48,49)56-27-5-7-28(32(43)18-27)24-12-26-17-31(42)29(39(47)37(26)33(44)14-24)6-4-22-13-30(41)23(11-21(22)2)9-10-57(50,51,52,53)54/h3,5,7-8,11-19H,1-2H3.
What are the key properties of 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane?
2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane has a molecular weight of 827.64 g/mol, XLogP of 13.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynyl-pentafluoro-λ6-sulfane is sourced from PubChem (CID 134376543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).