[(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid

C42H38BNO3S — CID 67651174

IUPAC[(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
SMILESN#Cc1ccc(CS(OB(O)OCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H38BNO3S/c44-33-35-27-29-36(30-28-35)34-48(40-23-12-4-13-24-40,41-25-14-5-15-26-41)47-43(45)46-32-16-31-42(37-17-6-1-7-18-37,38-19-8-2-9-20-38)39-21-10-3-11-22-39/h1-15,17-30,45H,16,31-32,34H2
InChIKeyFFXZMTSURWIKLE-UHFFFAOYSA-N
MW647.65 g/mol
LogP9.72
Rot. Bonds14

About [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid

[(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid (PubChem CID 67651174) has the molecular formula C42H38BNO3S and a molecular weight of 647.65 g/mol. Its IUPAC name is [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid.

Molecular Properties

Compound Name[(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
PubChem CID67651174
Molecular FormulaC42H38BNO3S
Molecular Weight647.65 g/mol
Exact Mass647.27
IUPAC Name[(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
SMILESN#Cc1ccc(CS(OB(O)OCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H38BNO3S/c44-33-35-27-29-36(30-28-35)34-48(40-23-12-4-13-24-40,41-25-14-5-15-26-41)47-43(45)46-32-16-31-42(37-17-6-1-7-18-37,38-19-8-2-9-20-38)39-21-10-3-11-22-39/h1-15,17-30,45H,16,31-32,34H2
InChIKeyFFXZMTSURWIKLE-UHFFFAOYSA-N
XLogP9.72
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.65
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile)
CID 139778307
lithium;hydride;4,4,4-triphenylbutoxyboronic acid
CID 173103949
[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
CID 67649725
bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate
CID 139752669
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
CID 43322977
2-[(4-cyanophenyl)methyl]-2-phenylpropanedinitrile
CID 74221716
N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
CID 135065156
13,13,13-triphenyltridecan-1-ol
CID 150406449
4-[1-(4-methylphenyl)-1-phenylpropyl]benzonitrile
CID 134172030
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-(8-phenyloctyl)benzonitrile
CID 21257462

Frequently Asked Questions

What is the IUPAC name of [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid?
The IUPAC name of [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid (CID 67651174) is [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid.
What is the SMILES notation for [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid?
The canonical SMILES for [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid is N#Cc1ccc(CS(OB(O)OCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid?
The InChIKey is FFXZMTSURWIKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38BNO3S/c44-33-35-27-29-36(30-28-35)34-48(40-23-12-4-13-24-40,41-25-14-5-15-26-41)47-43(45)46-32-16-31-42(37-17-6-1-7-18-37,38-19-8-2-9-20-38)39-21-10-3-11-22-39/h1-15,17-30,45H,16,31-32,34H2.
What are the key properties of [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid?
[(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid has a molecular weight of 647.65 g/mol, XLogP of 9.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-cyanophenyl)methyl-diphenyl-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid is sourced from PubChem (CID 67651174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).