bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate

C36H49Br2O5P — CID 139759718

IUPACbis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
SMILESCCCCCCCCCCCCCCCCOc1ccc(OP(=O)(Oc2cccc(CBr)c2)Oc2cccc(CBr)c2)cc1
InChIInChI=1S/C36H49Br2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-40-33-22-24-34(25-23-33)41-44(39,42-35-20-16-18-31(27-35)29-37)43-36-21-17-19-32(28-36)30-38/h16-25,27-28H,2-15,26,29-30H2,1H3
InChIKeyOTWAMNVJTIHLKY-UHFFFAOYSA-N
MW752.57 g/mol
LogP12.98
Rot. Bonds24

About bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate

bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate (PubChem CID 139759718) has the molecular formula C36H49Br2O5P and a molecular weight of 752.57 g/mol. Its IUPAC name is bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate.

Molecular Properties

Compound Namebis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
PubChem CID139759718
Molecular FormulaC36H49Br2O5P
Molecular Weight752.57 g/mol
Exact Mass750.17
IUPAC Namebis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
SMILESCCCCCCCCCCCCCCCCOc1ccc(OP(=O)(Oc2cccc(CBr)c2)Oc2cccc(CBr)c2)cc1
InChIInChI=1S/C36H49Br2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-40-33-22-24-34(25-23-33)41-44(39,42-35-20-16-18-31(27-35)29-37)43-36-21-17-19-32(28-36)30-38/h16-25,27-28H,2-15,26,29-30H2,1H3
InChIKeyOTWAMNVJTIHLKY-UHFFFAOYSA-N
XLogP12.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.57
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) 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 bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate?
The IUPAC name of bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate (CID 139759718) is bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate.
What is the SMILES notation for bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate?
The canonical SMILES for bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate is CCCCCCCCCCCCCCCCOc1ccc(OP(=O)(Oc2cccc(CBr)c2)Oc2cccc(CBr)c2)cc1.
What is the InChIKey of bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate?
The InChIKey is OTWAMNVJTIHLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49Br2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-40-33-22-24-34(25-23-33)41-44(39,42-35-20-16-18-31(27-35)29-37)43-36-21-17-19-32(28-36)30-38/h16-25,27-28H,2-15,26,29-30H2,1H3.
What are the key properties of bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate?
bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate has a molecular weight of 752.57 g/mol, XLogP of 12.98, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate is sourced from PubChem (CID 139759718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).