benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide

C50H52BP — CID 139835897

IUPACbenzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide
SMILESCCCC[B-](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H30B.C25H22P/c1-5-6-19-26(23-13-7-20(2)8-14-23,24-15-9-21(3)10-16-24)25-17-11-22(4)12-18-25;1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h7-18H,5-6,19H2,1-4H3;1-20H,21H2/q-1;+1
InChIKeyMKSUMPHVKDPZFL-UHFFFAOYSA-N
MW694.75 g/mol
LogP10.06
Rot. Bonds11

About benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide

benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide (PubChem CID 139835897) has the molecular formula C50H52BP and a molecular weight of 694.75 g/mol. Its IUPAC name is benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide.

Molecular Properties

Compound Namebenzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide
PubChem CID139835897
Molecular FormulaC50H52BP
Molecular Weight694.75 g/mol
Exact Mass694.39
IUPAC Namebenzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide
SMILESCCCC[B-](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H30B.C25H22P/c1-5-6-19-26(23-13-7-20(2)8-14-23,24-15-9-21(3)10-16-24)25-17-11-22(4)12-18-25;1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h7-18H,5-6,19H2,1-4H3;1-20H,21H2/q-1;+1
InChIKeyMKSUMPHVKDPZFL-UHFFFAOYSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butyl-tris(4-methylphenyl)boranuide
CID 18400281
lithium butyl(triphenyl)boranuide
CID 23668465
benzyl(triphenyl)phosphanium;triphenylphosphane
CID 90751570
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
(4-nonylphenyl)methyl-triphenylphosphanium
CID 21284846
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide
CID 18982460
(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175114821
[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide
CID 19863171
benzyl(triphenyl)phosphanium;octadecanoate
CID 22595223

Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide?
The IUPAC name of benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide (CID 139835897) is benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide.
What is the SMILES notation for benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide?
The canonical SMILES for benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide is CCCC[B-](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide?
The InChIKey is MKSUMPHVKDPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30B.C25H22P/c1-5-6-19-26(23-13-7-20(2)8-14-23,24-15-9-21(3)10-16-24)25-17-11-22(4)12-18-25;1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h7-18H,5-6,19H2,1-4H3;1-20H,21H2/q-1;+1.
What are the key properties of benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide?
benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide has a molecular weight of 694.75 g/mol, XLogP of 10.06, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide is sourced from PubChem (CID 139835897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).