bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide

C42H38BCl2NS — CID 18982362

IUPACbis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#Cc1ccc(C[S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H24B.C20H14Cl2NS/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;21-17-5-9-19(10-6-17)24(20-11-7-18(22)8-12-20)14-16-3-1-15(13-23)2-4-16/h4-18H,2-3,19H2,1H3;1-12H,14H2/q-1;+1
InChIKeyZQXMRZLHKIZTRY-UHFFFAOYSA-N
MW670.56 g/mol
LogP10.06
Rot. Bonds10

About bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide

bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide (PubChem CID 18982362) has the molecular formula C42H38BCl2NS and a molecular weight of 670.56 g/mol. Its IUPAC name is bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide.

Molecular Properties

Compound Namebis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide
PubChem CID18982362
Molecular FormulaC42H38BCl2NS
Molecular Weight670.56 g/mol
Exact Mass669.22
IUPAC Namebis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#Cc1ccc(C[S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H24B.C20H14Cl2NS/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;21-17-5-9-19(10-6-17)24(20-11-7-18(22)8-12-20)14-16-3-1-15(13-23)2-4-16/h4-18H,2-3,19H2,1H3;1-12H,14H2/q-1;+1
InChIKeyZQXMRZLHKIZTRY-UHFFFAOYSA-N
XLogP10.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.56
LogP ≤ 510.06
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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Related Compounds

butyl(triphenyl)boranuide;(4-chlorophenyl)-triphenylboranuide;(4-cyanophenyl)-triphenylboranuide;(4-fluorophenyl)-triphenylboranuide;tetrakis(4-chlorophenyl)boranuide;tetrakis(4-fluorophenyl)boranuide;tetraphenylboranuide
CID 159199810
CID 18982588
CID 18982588
benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide
CID 18982460
4-heptylbenzonitrile
CID 575863
(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
CID 176748771
4-(pentoxymethyl)benzonitrile
CID 43275136
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
butyl-tris(4-methylphenyl)boranuide
CID 18400281
4-[(3-butyl-2H-imidazol-1-yl)methyl]benzonitrile
CID 54174955
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-[5-butyl-2-(3-fluorophenyl)phenyl]benzonitrile
CID 67726210

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide?
The IUPAC name of bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide (CID 18982362) is bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide.
What is the SMILES notation for bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide?
The canonical SMILES for bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#Cc1ccc(C[S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide?
The InChIKey is ZQXMRZLHKIZTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B.C20H14Cl2NS/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;21-17-5-9-19(10-6-17)24(20-11-7-18(22)8-12-20)14-16-3-1-15(13-23)2-4-16/h4-18H,2-3,19H2,1H3;1-12H,14H2/q-1;+1.
What are the key properties of bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide?
bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide has a molecular weight of 670.56 g/mol, XLogP of 10.06, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide is sourced from PubChem (CID 18982362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).