(2,3,4,5,6-pentakis-decylphenyl)urea

C57H108N2O — CID 173437569

IUPAC(2,3,4,5,6-pentakis-decylphenyl)urea
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(NC(N)=O)c(CCCCCCCCCC)c1CCCCCCCCCC
InChIInChI=1S/C57H108N2O/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)54(49-44-39-34-29-24-19-14-9-4)56(59-57(58)60)55(50-45-40-35-30-25-20-15-10-5)53(51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3,(H3,58,59,60)
InChIKeyRDRHVGBMYMCITC-UHFFFAOYSA-N
MW837.50 g/mol
LogP19.59
Rot. Bonds46

About (2,3,4,5,6-pentakis-decylphenyl)urea

(2,3,4,5,6-pentakis-decylphenyl)urea (PubChem CID 173437569) has the molecular formula C57H108N2O and a molecular weight of 837.50 g/mol. Its IUPAC name is (2,3,4,5,6-pentakis-decylphenyl)urea.

Molecular Properties

Compound Name(2,3,4,5,6-pentakis-decylphenyl)urea
PubChem CID173437569
Molecular FormulaC57H108N2O
Molecular Weight837.50 g/mol
Exact Mass836.85
IUPAC Name(2,3,4,5,6-pentakis-decylphenyl)urea
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(NC(N)=O)c(CCCCCCCCCC)c1CCCCCCCCCC
InChIInChI=1S/C57H108N2O/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)54(49-44-39-34-29-24-19-14-9-4)56(59-57(58)60)55(50-45-40-35-30-25-20-15-10-5)53(51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3,(H3,58,59,60)
InChIKeyRDRHVGBMYMCITC-UHFFFAOYSA-N
XLogP19.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.50
LogP ≤ 519.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2,3,4,5,6-pentakis-decylphenyl)urea with MolForge

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

Launch Full Analysis

Related Compounds

[2,3-di(nonyl)phenyl]urea
CID 175243703
(3-methyl-4-tridecylphenyl)urea
CID 59703142
3-decylbenzene-1,2,4,5-tetracarboxamide
CID 175294645
2,3,4-trifluoro-6-heptyl-5-octylbenzamide
CID 57359754
2,3-dihexyl-4-methylbenzamide
CID 154326325
(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid
CID 87649231
5-(carbamoylamino)-3-pentyl-1,2-thiazole-4-carboxamide
CID 134119367
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
N-[2,3,5,6-tetramethyl-4-(undecanoylamino)phenyl]undecanamide
CID 100965559

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentakis-decylphenyl)urea?
The IUPAC name of (2,3,4,5,6-pentakis-decylphenyl)urea (CID 173437569) is (2,3,4,5,6-pentakis-decylphenyl)urea.
What is the SMILES notation for (2,3,4,5,6-pentakis-decylphenyl)urea?
The canonical SMILES for (2,3,4,5,6-pentakis-decylphenyl)urea is CCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(NC(N)=O)c(CCCCCCCCCC)c1CCCCCCCCCC.
What is the InChIKey of (2,3,4,5,6-pentakis-decylphenyl)urea?
The InChIKey is RDRHVGBMYMCITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H108N2O/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)54(49-44-39-34-29-24-19-14-9-4)56(59-57(58)60)55(50-45-40-35-30-25-20-15-10-5)53(51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3,(H3,58,59,60).
What are the key properties of (2,3,4,5,6-pentakis-decylphenyl)urea?
(2,3,4,5,6-pentakis-decylphenyl)urea has a molecular weight of 837.50 g/mol, XLogP of 19.59, 46 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentakis-decylphenyl)urea is sourced from PubChem (CID 173437569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).