tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride

C29H30ClP — CID 88830497

IUPACtris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride
SMILESCc1ccccc1[P+](CCc1ccccc1)(c1ccccc1C)c1ccccc1C.[Cl-]
InChIInChI=1S/C29H30P.ClH/c1-23-13-7-10-18-27(23)30(28-19-11-8-14-24(28)2,29-20-12-9-15-25(29)3)22-21-26-16-5-4-6-17-26;/h4-20H,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyCCHJSUICOXAFAR-UHFFFAOYSA-M
MW444.99 g/mol
LogP3.15
Rot. Bonds6

About tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride

tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride (PubChem CID 88830497) has the molecular formula C29H30ClP and a molecular weight of 444.99 g/mol. Its IUPAC name is tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride.

Molecular Properties

Compound Nametris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride
PubChem CID88830497
Molecular FormulaC29H30ClP
Molecular Weight444.99 g/mol
Exact Mass444.18
IUPAC Nametris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride
SMILESCc1ccccc1[P+](CCc1ccccc1)(c1ccccc1C)c1ccccc1C.[Cl-]
InChIInChI=1S/C29H30P.ClH/c1-23-13-7-10-18-27(23)30(28-19-11-8-14-24(28)2,29-20-12-9-15-25(29)3)22-21-26-16-5-4-6-17-26;/h4-20H,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyCCHJSUICOXAFAR-UHFFFAOYSA-M
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride?
The IUPAC name of tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride (CID 88830497) is tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride.
What is the SMILES notation for tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride?
The canonical SMILES for tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride is Cc1ccccc1[P+](CCc1ccccc1)(c1ccccc1C)c1ccccc1C.[Cl-].
What is the InChIKey of tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride?
The InChIKey is CCHJSUICOXAFAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30P.ClH/c1-23-13-7-10-18-27(23)30(28-19-11-8-14-24(28)2,29-20-12-9-15-25(29)3)22-21-26-16-5-4-6-17-26;/h4-20H,21-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride?
tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride has a molecular weight of 444.99 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylphenyl)-(2-phenylethyl)phosphanium chloride is sourced from PubChem (CID 88830497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).