tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate

C87H90O4P4 — CID 158927816

IUPACtris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate
SMILESCc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.Cc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.Cc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.O=P([O-])([O-])[O-]
InChIInChI=1S/3C29H30P.H3O4P/c3*1-22-17-19-26(20-18-22)21-30(27-14-8-5-11-23(27)2,28-15-9-6-12-24(28)3)29-16-10-7-13-25(29)4;1-5(2,3)4/h3*5-20H,21H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyJIQWZDLACKETSJ-UHFFFAOYSA-K
MW1323.57 g/mol
LogP16.42
Rot. Bonds15

About tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate

tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate (PubChem CID 158927816) has the molecular formula C87H90O4P4 and a molecular weight of 1323.57 g/mol. Its IUPAC name is tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate.

Molecular Properties

Compound Nametris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate
PubChem CID158927816
Molecular FormulaC87H90O4P4
Molecular Weight1323.57 g/mol
Exact Mass1322.58
IUPAC Nametris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate
SMILESCc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.Cc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.Cc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.O=P([O-])([O-])[O-]
InChIInChI=1S/3C29H30P.H3O4P/c3*1-22-17-19-26(20-18-22)21-30(27-14-8-5-11-23(27)2,28-15-9-6-12-24(28)3)29-16-10-7-13-25(29)4;1-5(2,3)4/h3*5-20H,21H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyJIQWZDLACKETSJ-UHFFFAOYSA-K
XLogP16.42
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001323.57
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(4-methylphenyl) dihydrogen phosphate;1,2-xylene
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Frequently Asked Questions

What is the IUPAC name of tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate?
The IUPAC name of tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate (CID 158927816) is tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate.
What is the SMILES notation for tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate?
The canonical SMILES for tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate is Cc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.Cc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.Cc1ccc(C[P+](c2ccccc2C)(c2ccccc2C)c2ccccc2C)cc1.O=P([O-])([O-])[O-].
What is the InChIKey of tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate?
The InChIKey is JIQWZDLACKETSJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C29H30P.H3O4P/c3*1-22-17-19-26(20-18-22)21-30(27-14-8-5-11-23(27)2,28-15-9-6-12-24(28)3)29-16-10-7-13-25(29)4;1-5(2,3)4/h3*5-20H,21H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate?
tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate has a molecular weight of 1323.57 g/mol, XLogP of 16.42, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tris(2-methylphenyl)-[(4-methylphenyl)methyl]phosphanium);phosphate is sourced from PubChem (CID 158927816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).