tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate

C57H45O7P — CID 139822756

IUPACtris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate
SMILESCc1ccc(OOP(=O)(OOc2ccc(C)cc2-c2ccccc2-c2ccccc2)OOc2ccc(C)cc2-c2ccccc2-c2ccccc2)c(-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C57H45O7P/c1-40-31-34-55(52(37-40)49-28-16-13-25-46(49)43-19-7-4-8-20-43)59-62-65(58,63-60-56-35-32-41(2)38-53(56)50-29-17-14-26-47(50)44-21-9-5-10-22-44)64-61-57-36-33-42(3)39-54(57)51-30-18-15-27-48(51)45-23-11-6-12-24-45/h4-39H,1-3H3
InChIKeyFZTZWZSZMZPAOE-UHFFFAOYSA-N
MW872.95 g/mol
LogP16.05
Rot. Bonds15

About tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate

tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate (PubChem CID 139822756) has the molecular formula C57H45O7P and a molecular weight of 872.95 g/mol. Its IUPAC name is tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate.

Molecular Properties

Compound Nametris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate
PubChem CID139822756
Molecular FormulaC57H45O7P
Molecular Weight872.95 g/mol
Exact Mass872.29
IUPAC Nametris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate
SMILESCc1ccc(OOP(=O)(OOc2ccc(C)cc2-c2ccccc2-c2ccccc2)OOc2ccc(C)cc2-c2ccccc2-c2ccccc2)c(-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C57H45O7P/c1-40-31-34-55(52(37-40)49-28-16-13-25-46(49)43-19-7-4-8-20-43)59-62-65(58,63-60-56-35-32-41(2)38-53(56)50-29-17-14-26-47(50)44-21-9-5-10-22-44)64-61-57-36-33-42(3)39-54(57)51-30-18-15-27-48(51)45-23-11-6-12-24-45/h4-39H,1-3H3
InChIKeyFZTZWZSZMZPAOE-UHFFFAOYSA-N
XLogP16.05
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.95
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate?
The IUPAC name of tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate (CID 139822756) is tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate.
What is the SMILES notation for tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate?
The canonical SMILES for tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate is Cc1ccc(OOP(=O)(OOc2ccc(C)cc2-c2ccccc2-c2ccccc2)OOc2ccc(C)cc2-c2ccccc2-c2ccccc2)c(-c2ccccc2-c2ccccc2)c1.
What is the InChIKey of tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate?
The InChIKey is FZTZWZSZMZPAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45O7P/c1-40-31-34-55(52(37-40)49-28-16-13-25-46(49)43-19-7-4-8-20-43)59-62-65(58,63-60-56-35-32-41(2)38-53(56)50-29-17-14-26-47(50)44-21-9-5-10-22-44)64-61-57-36-33-42(3)39-54(57)51-30-18-15-27-48(51)45-23-11-6-12-24-45/h4-39H,1-3H3.
What are the key properties of tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate?
tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate has a molecular weight of 872.95 g/mol, XLogP of 16.05, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-methyl-2-(2-phenylphenyl)phenoxy] phosphate is sourced from PubChem (CID 139822756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).