icosakis(2,2-dichloroethanol);methanol

C41H84Cl40O21 — CID 173499766

IUPACicosakis(2,2-dichloroethanol);methanol
SMILESCO.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl
InChIInChI=1S/20C2H4Cl2O.CH4O/c20*3-2(4)1-5;1-2/h20*2,5H,1H2;2H,1H3
InChIKeyMGQJDZCKPAFTBC-UHFFFAOYSA-N
MW2331.22 g/mol
LogP15.26
Rot. Bonds20

About icosakis(2,2-dichloroethanol);methanol

icosakis(2,2-dichloroethanol);methanol (PubChem CID 173499766) has the molecular formula C41H84Cl40O21 and a molecular weight of 2331.22 g/mol. Its IUPAC name is icosakis(2,2-dichloroethanol);methanol.

Molecular Properties

Compound Nameicosakis(2,2-dichloroethanol);methanol
PubChem CID173499766
Molecular FormulaC41H84Cl40O21
Molecular Weight2331.22 g/mol
Exact Mass2311.30
IUPAC Nameicosakis(2,2-dichloroethanol);methanol
SMILESCO.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl
InChIInChI=1S/20C2H4Cl2O.CH4O/c20*3-2(4)1-5;1-2/h20*2,5H,1H2;2H,1H3
InChIKeyMGQJDZCKPAFTBC-UHFFFAOYSA-N
XLogP15.26
TPSA424.83 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002331.22
LogP ≤ 515.26
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze icosakis(2,2-dichloroethanol);methanol 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

azane;2,2-dichloroethanol
CID 87173184
2,2-dichloroethanol;(dichloromethane)
CID 173081076
azane;2,2-dichloroethanol;nonakis(dichloromethane)
CID 173068778
2,2-dichloroethanol;ethoxyethane
CID 22662862
chloroform;ethanol;methanol;hydrate
CID 18003253
chloroform;2-methylpropan-1-ol
CID 22625576
chloroform;methanol
CID 173018799
chloroform;methanol
CID 173309675
chloroform;propane-1,2-diol
CID 159626759
chloroform;ethanol
CID 173257897
chloroform;ethanol;methanol;propan-2-ol
CID 172777273
chloroform;methanol;octahydrate
CID 173365306

Frequently Asked Questions

What is the IUPAC name of icosakis(2,2-dichloroethanol);methanol?
The IUPAC name of icosakis(2,2-dichloroethanol);methanol (CID 173499766) is icosakis(2,2-dichloroethanol);methanol.
What is the SMILES notation for icosakis(2,2-dichloroethanol);methanol?
The canonical SMILES for icosakis(2,2-dichloroethanol);methanol is CO.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.OCC(Cl)Cl.
What is the InChIKey of icosakis(2,2-dichloroethanol);methanol?
The InChIKey is MGQJDZCKPAFTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/20C2H4Cl2O.CH4O/c20*3-2(4)1-5;1-2/h20*2,5H,1H2;2H,1H3.
What are the key properties of icosakis(2,2-dichloroethanol);methanol?
icosakis(2,2-dichloroethanol);methanol has a molecular weight of 2331.22 g/mol, XLogP of 15.26, 20 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for icosakis(2,2-dichloroethanol);methanol is sourced from PubChem (CID 173499766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).