butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium

C45H47BO4S — CID 139642196

IUPACbutyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium
SMILESCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.O=C(C[S+](c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30BO3.C20H17OS/c1-5-6-19-26(20-7-13-23(27-2)14-8-20,21-9-15-24(28-3)16-10-21)22-11-17-25(29-4)18-12-22;21-20(17-10-4-1-5-11-17)16-22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h7-18H,5-6,19H2,1-4H3;1-15H,16H2/q-1;+1
InChIKeyKPSJCCQFADYGFK-UHFFFAOYSA-N
MW694.75 g/mol
LogP8.59
Rot. Bonds14

About butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium

butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium (PubChem CID 139642196) has the molecular formula C45H47BO4S and a molecular weight of 694.75 g/mol. Its IUPAC name is butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium.

Molecular Properties

Compound Namebutyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium
PubChem CID139642196
Molecular FormulaC45H47BO4S
Molecular Weight694.75 g/mol
Exact Mass694.33
IUPAC Namebutyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium
SMILESCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.O=C(C[S+](c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30BO3.C20H17OS/c1-5-6-19-26(20-7-13-23(27-2)14-8-20,21-9-15-24(28-3)16-10-21)22-11-17-25(29-4)18-12-22;21-20(17-10-4-1-5-11-17)16-22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h7-18H,5-6,19H2,1-4H3;1-15H,16H2/q-1;+1
InChIKeyKPSJCCQFADYGFK-UHFFFAOYSA-N
XLogP8.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium butyl-tris(4-methoxyphenyl)boranuide
CID 139652579
tris(4-methoxyphenyl)-octylboranuide
CID 18400265
bis(4-methylphenyl)-phenacylsulfanium
CID 86158777
tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
CID 23284024
dibutyl(phenacyl)sulfanium bromide
CID 10545452
dihexyl(phenacyl)sulfanium
CID 23522392
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
ethyl-(4-methoxyphenyl)-phenylsulfanium
CID 154467507
butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide
CID 19047905
2-(4-methoxyphenoxy)-N-(1-phenylpentylideneamino)acetamide
CID 3559145

Frequently Asked Questions

What is the IUPAC name of butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium?
The IUPAC name of butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium (CID 139642196) is butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium.
What is the SMILES notation for butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium?
The canonical SMILES for butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium is CCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.O=C(C[S+](c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium?
The InChIKey is KPSJCCQFADYGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BO3.C20H17OS/c1-5-6-19-26(20-7-13-23(27-2)14-8-20,21-9-15-24(28-3)16-10-21)22-11-17-25(29-4)18-12-22;21-20(17-10-4-1-5-11-17)16-22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h7-18H,5-6,19H2,1-4H3;1-15H,16H2/q-1;+1.
What are the key properties of butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium?
butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium has a molecular weight of 694.75 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium is sourced from PubChem (CID 139642196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).