(4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium

C33H30P+ — CID 174975993

IUPAC(4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium
SMILESCc1c(Cc2ccccc2)ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C33H30P/c1-26-27(2)33(24-23-29(26)25-28-15-7-3-8-16-28)34(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-24H,25H2,1-2H3/q+1
InChIKeyCFUBESKUVDGFHP-UHFFFAOYSA-N
MW457.58 g/mol
LogP6.51
Rot. Bonds6

About (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium

(4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium (PubChem CID 174975993) has the molecular formula C33H30P+ and a molecular weight of 457.58 g/mol. Its IUPAC name is (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium.

Molecular Properties

Compound Name(4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium
PubChem CID174975993
Molecular FormulaC33H30P+
Molecular Weight457.58 g/mol
Exact Mass457.21
IUPAC Name(4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium
SMILESCc1c(Cc2ccccc2)ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C33H30P/c1-26-27(2)33(24-23-29(26)25-28-15-7-3-8-16-28)34(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-24H,25H2,1-2H3/q+1
InChIKeyCFUBESKUVDGFHP-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

azane;(4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium;chloride;hydrochloride
CID 174975992
(4-benzyl-2,3-dimethylphenyl)azanium chloride
CID 21115446
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
benzylbenzene;methoxymethane
CID 161110966
azane;1-benzyl-2,3-dimethylbenzene;hydrochloride
CID 174867327
phenyl(113C)methylbenzene
CID 11194569
tris(3-benzyl-2,6-dimethylphenyl)-chlorosilane
CID 88962705
(3-amino-4-benzyl-2-methylphenyl)methanol
CID 70423661
benzylbenzene;ethane;methoxymethane
CID 159187560
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium?
The IUPAC name of (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium (CID 174975993) is (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium.
What is the SMILES notation for (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium?
The canonical SMILES for (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium is Cc1c(Cc2ccccc2)ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium?
The InChIKey is CFUBESKUVDGFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30P/c1-26-27(2)33(24-23-29(26)25-28-15-7-3-8-16-28)34(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-24H,25H2,1-2H3/q+1.
What are the key properties of (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium?
(4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium has a molecular weight of 457.58 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-2,3-dimethylphenyl)-triphenylphosphanium is sourced from PubChem (CID 174975993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).