(2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride

C28H27Cl2OP — CID 21403140

IUPAC(2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride
SMILESCOc1cc(C)c(C)c(Cc2ccccc2)c1[P+](Cl)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C28H27ClOP.ClH/c1-21-19-27(30-3)28(26(22(21)2)20-23-13-7-4-8-14-23)31(29,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19H,20H2,1-3H3;1H/q+1;/p-1
InChIKeyQYCUFLIDQSIGQM-UHFFFAOYSA-M
MW481.40 g/mol
LogP3.35
Rot. Bonds6

About (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride

(2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride (PubChem CID 21403140) has the molecular formula C28H27Cl2OP and a molecular weight of 481.40 g/mol. Its IUPAC name is (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride.

Molecular Properties

Compound Name(2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride
PubChem CID21403140
Molecular FormulaC28H27Cl2OP
Molecular Weight481.40 g/mol
Exact Mass480.12
IUPAC Name(2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride
SMILESCOc1cc(C)c(C)c(Cc2ccccc2)c1[P+](Cl)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C28H27ClOP.ClH/c1-21-19-27(30-3)28(26(22(21)2)20-23-13-7-4-8-14-23)31(29,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19H,20H2,1-3H3;1H/q+1;/p-1
InChIKeyQYCUFLIDQSIGQM-UHFFFAOYSA-M
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride?
The IUPAC name of (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride (CID 21403140) is (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride.
What is the SMILES notation for (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride?
The canonical SMILES for (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride is COc1cc(C)c(C)c(Cc2ccccc2)c1[P+](Cl)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride?
The InChIKey is QYCUFLIDQSIGQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27ClOP.ClH/c1-21-19-27(30-3)28(26(22(21)2)20-23-13-7-4-8-14-23)31(29,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19H,20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride?
(2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride has a molecular weight of 481.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-6-methoxy-3,4-dimethylphenyl)-chloro-diphenylphosphanium chloride is sourced from PubChem (CID 21403140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).