fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide

C35H36BFS — CID 139040385

IUPACfluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide
SMILESCc1cc(C)c([B-](F)(c2c(C)cc(C)cc2C)c2cccc3cccc([S@@+](C)c4ccccc4)c23)c(C)c1
InChIInChI=1S/C35H36BFS/c1-23-19-25(3)34(26(4)20-23)36(37,35-27(5)21-24(2)22-28(35)6)31-17-11-13-29-14-12-18-32(33(29)31)38(7)30-15-9-8-10-16-30/h8-22H,1-7H3/t38-/m0/s1
InChIKeyLQNIEGYPXQAYLW-LHEWISCISA-N
MW518.55 g/mol
LogP7.29
Rot. Bonds5

About fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide

fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide (PubChem CID 139040385) has the molecular formula C35H36BFS and a molecular weight of 518.55 g/mol. Its IUPAC name is fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide.

Molecular Properties

Compound Namefluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide
PubChem CID139040385
Molecular FormulaC35H36BFS
Molecular Weight518.55 g/mol
Exact Mass518.26
IUPAC Namefluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide
SMILESCc1cc(C)c([B-](F)(c2c(C)cc(C)cc2C)c2cccc3cccc([S@@+](C)c4ccccc4)c23)c(C)c1
InChIInChI=1S/C35H36BFS/c1-23-19-25(3)34(26(4)20-23)36(37,35-27(5)21-24(2)22-28(35)6)31-17-11-13-29-14-12-18-32(33(29)31)38(7)30-15-9-8-10-16-30/h8-22H,1-7H3/t38-/m0/s1
InChIKeyLQNIEGYPXQAYLW-LHEWISCISA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide?
The IUPAC name of fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide (CID 139040385) is fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide.
What is the SMILES notation for fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide?
The canonical SMILES for fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide is Cc1cc(C)c([B-](F)(c2c(C)cc(C)cc2C)c2cccc3cccc([S@@+](C)c4ccccc4)c23)c(C)c1.
What is the InChIKey of fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide?
The InChIKey is LQNIEGYPXQAYLW-LHEWISCISA-N. The full InChI is InChI=1S/C35H36BFS/c1-23-19-25(3)34(26(4)20-23)36(37,35-27(5)21-24(2)22-28(35)6)31-17-11-13-29-14-12-18-32(33(29)31)38(7)30-15-9-8-10-16-30/h8-22H,1-7H3/t38-/m0/s1.
What are the key properties of fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide?
fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide has a molecular weight of 518.55 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-[8-[methyl(phenyl)sulfonio]naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)boranuide is sourced from PubChem (CID 139040385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).