benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium

C38H43BS2 — CID 18982345

IUPACbenzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium
SMILESCC[B-](CC)(CC)Cc1ccccc1.c1ccc(Sc2ccc(C[S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H21S2.C13H22B/c1-4-10-22(11-5-1)26-23-18-16-21(17-19-23)20-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h1-19H,20H2;7-11H,4-6,12H2,1-3H3/q+1;-1
InChIKeyFNOSMWHLIHILKK-UHFFFAOYSA-N
MW574.71 g/mol
LogP11.35
Rot. Bonds11

About benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium

benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium (PubChem CID 18982345) has the molecular formula C38H43BS2 and a molecular weight of 574.71 g/mol. Its IUPAC name is benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium.

Molecular Properties

Compound Namebenzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium
PubChem CID18982345
Molecular FormulaC38H43BS2
Molecular Weight574.71 g/mol
Exact Mass574.29
IUPAC Namebenzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium
SMILESCC[B-](CC)(CC)Cc1ccccc1.c1ccc(Sc2ccc(C[S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H21S2.C13H22B/c1-4-10-22(11-5-1)26-23-18-16-21(17-19-23)20-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h1-19H,20H2;7-11H,4-6,12H2,1-3H3/q+1;-1
InChIKeyFNOSMWHLIHILKK-UHFFFAOYSA-N
XLogP11.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium?
The IUPAC name of benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium (CID 18982345) is benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium.
What is the SMILES notation for benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium?
The canonical SMILES for benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium is CC[B-](CC)(CC)Cc1ccccc1.c1ccc(Sc2ccc(C[S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium?
The InChIKey is FNOSMWHLIHILKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21S2.C13H22B/c1-4-10-22(11-5-1)26-23-18-16-21(17-19-23)20-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h1-19H,20H2;7-11H,4-6,12H2,1-3H3/q+1;-1.
What are the key properties of benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium?
benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium has a molecular weight of 574.71 g/mol, XLogP of 11.35, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)boranuide;diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium is sourced from PubChem (CID 18982345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).