2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C29H17BF15NOS — CID 102260847

IUPAC2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1cccc(C)[n+]1CCSCCO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H17BF15NOS/c1-10-4-3-5-11(2)46(10)6-8-48-9-7-47-30(12-15(31)21(37)27(43)22(38)16(12)32,13-17(33)23(39)28(44)24(40)18(13)34)14-19(35)25(41)29(45)26(42)20(14)36/h3-5H,6-9H2,1-2H3
InChIKeyGSJNLFZBWBAMIW-UHFFFAOYSA-N
MW723.31 g/mol
LogP6.09
Rot. Bonds10

About 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide

2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 102260847) has the molecular formula C29H17BF15NOS and a molecular weight of 723.31 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID102260847
Molecular FormulaC29H17BF15NOS
Molecular Weight723.31 g/mol
Exact Mass723.09
IUPAC Name2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1cccc(C)[n+]1CCSCCO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H17BF15NOS/c1-10-4-3-5-11(2)46(10)6-8-48-9-7-47-30(12-15(31)21(37)27(43)22(38)16(12)32,13-17(33)23(39)28(44)24(40)18(13)34)14-19(35)25(41)29(45)26(42)20(14)36/h3-5H,6-9H2,1-2H3
InChIKeyGSJNLFZBWBAMIW-UHFFFAOYSA-N
XLogP6.09
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.31
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 102260847) is 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1cccc(C)[n+]1CCSCCO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is GSJNLFZBWBAMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BF15NOS/c1-10-4-3-5-11(2)46(10)6-8-48-9-7-47-30(12-15(31)21(37)27(43)22(38)16(12)32,13-17(33)23(39)28(44)24(40)18(13)34)14-19(35)25(41)29(45)26(42)20(14)36/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 723.31 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 102260847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).