tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate

C39H54N3O10P — CID 67773614

IUPACtris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate
SMILESCc1cc(C2CCCCC2)n(OCOP(=O)(OCOn2c(C3CCCCC3)cc(C)cc2=O)OCOn2c(C3CCCCC3)cc(C)cc2=O)c(=O)c1
InChIInChI=1S/C39H54N3O10P/c1-28-19-34(31-13-7-4-8-14-31)40(37(43)22-28)47-25-50-53(46,51-26-48-41-35(20-29(2)23-38(41)44)32-15-9-5-10-16-32)52-27-49-42-36(21-30(3)24-39(42)45)33-17-11-6-12-18-33/h19-24,31-33H,4-18,25-27H2,1-3H3
InChIKeyZWTVRKRLAAQJGF-UHFFFAOYSA-N
MW755.85 g/mol
LogP6.96
Rot. Bonds15

About tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate

tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate (PubChem CID 67773614) has the molecular formula C39H54N3O10P and a molecular weight of 755.85 g/mol. Its IUPAC name is tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate.

Molecular Properties

Compound Nametris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate
PubChem CID67773614
Molecular FormulaC39H54N3O10P
Molecular Weight755.85 g/mol
Exact Mass755.35
IUPAC Nametris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate
SMILESCc1cc(C2CCCCC2)n(OCOP(=O)(OCOn2c(C3CCCCC3)cc(C)cc2=O)OCOn2c(C3CCCCC3)cc(C)cc2=O)c(=O)c1
InChIInChI=1S/C39H54N3O10P/c1-28-19-34(31-13-7-4-8-14-31)40(37(43)22-28)47-25-50-53(46,51-26-48-41-35(20-29(2)23-38(41)44)32-15-9-5-10-16-32)52-27-49-42-36(21-30(3)24-39(42)45)33-17-11-6-12-18-33/h19-24,31-33H,4-18,25-27H2,1-3H3
InChIKeyZWTVRKRLAAQJGF-UHFFFAOYSA-N
XLogP6.96
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.85
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] 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[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate?
The IUPAC name of tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate (CID 67773614) is tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate.
What is the SMILES notation for tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate?
The canonical SMILES for tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate is Cc1cc(C2CCCCC2)n(OCOP(=O)(OCOn2c(C3CCCCC3)cc(C)cc2=O)OCOn2c(C3CCCCC3)cc(C)cc2=O)c(=O)c1.
What is the InChIKey of tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate?
The InChIKey is ZWTVRKRLAAQJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N3O10P/c1-28-19-34(31-13-7-4-8-14-31)40(37(43)22-28)47-25-50-53(46,51-26-48-41-35(20-29(2)23-38(41)44)32-15-9-5-10-16-32)52-27-49-42-36(21-30(3)24-39(42)45)33-17-11-6-12-18-33/h19-24,31-33H,4-18,25-27H2,1-3H3.
What are the key properties of tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate?
tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate has a molecular weight of 755.85 g/mol, XLogP of 6.96, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl] phosphate is sourced from PubChem (CID 67773614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).