[anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride

C39H30ClP — CID 71327082

IUPAC[anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride
SMILES[Cl-].c1ccc(C(c2c3ccccc3cc3ccccc23)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H30P.ClH/c1-5-17-30(18-6-1)39(38-36-27-15-13-19-31(36)29-32-20-14-16-28-37(32)38)40(33-21-7-2-8-22-33,34-23-9-3-10-24-34)35-25-11-4-12-26-35;/h1-29,39H;1H/q+1;/p-1
InChIKeyLYOWPKFAHMVGNT-UHFFFAOYSA-M
MW565.10 g/mol
LogP6.08
Rot. Bonds6

About [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride

[anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride (PubChem CID 71327082) has the molecular formula C39H30ClP and a molecular weight of 565.10 g/mol. Its IUPAC name is [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride
PubChem CID71327082
Molecular FormulaC39H30ClP
Molecular Weight565.10 g/mol
Exact Mass564.18
IUPAC Name[anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride
SMILES[Cl-].c1ccc(C(c2c3ccccc3cc3ccccc23)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H30P.ClH/c1-5-17-30(18-6-1)39(38-36-27-15-13-19-31(36)29-32-20-14-16-28-37(32)38)40(33-21-7-2-8-22-33,34-23-9-3-10-24-34)35-25-11-4-12-26-35;/h1-29,39H;1H/q+1;/p-1
InChIKeyLYOWPKFAHMVGNT-UHFFFAOYSA-M
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride?
The IUPAC name of [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride (CID 71327082) is [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride.
What is the SMILES notation for [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride?
The canonical SMILES for [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride is [Cl-].c1ccc(C(c2c3ccccc3cc3ccccc23)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride?
The InChIKey is LYOWPKFAHMVGNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H30P.ClH/c1-5-17-30(18-6-1)39(38-36-27-15-13-19-31(36)29-32-20-14-16-28-37(32)38)40(33-21-7-2-8-22-33,34-23-9-3-10-24-34)35-25-11-4-12-26-35;/h1-29,39H;1H/q+1;/p-1.
What are the key properties of [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride?
[anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride has a molecular weight of 565.10 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride is sourced from PubChem (CID 71327082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).