dilithium;benzene;oxane

C32H50Li2O4 — CID 139107618

IUPACdilithium;benzene;oxane
SMILESC1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.[Li+].[Li+].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.4C5H10O.2Li/c6*1-2-4-6-5-3-1;;/h2*1-5H;4*1-5H2;;/q2*-1;;;;;2*+1
InChIKeyTVXZBQOCPKXCOU-UHFFFAOYSA-N
MW512.63 g/mol
LogP1.73
Rot. Bonds

About dilithium;benzene;oxane

dilithium;benzene;oxane (PubChem CID 139107618) has the molecular formula C32H50Li2O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is dilithium;benzene;oxane.

Molecular Properties

Compound Namedilithium;benzene;oxane
PubChem CID139107618
Molecular FormulaC32H50Li2O4
Molecular Weight512.63 g/mol
Exact Mass512.40
IUPAC Namedilithium;benzene;oxane
SMILESC1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.[Li+].[Li+].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.4C5H10O.2Li/c6*1-2-4-6-5-3-1;;/h2*1-5H;4*1-5H2;;/q2*-1;;;;;2*+1
InChIKeyTVXZBQOCPKXCOU-UHFFFAOYSA-N
XLogP1.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dilithium;benzene;oxane 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

benzene;oxane
CID 19832785
benzene;carbanide;1,4,7,10,13-pentaoxacyclopentadecane;tin(4+);chloride;hydrate
CID 139074648
oxacyclotetradecane;dihydrate
CID 173194889
cyclobutane;oxolane
CID 158733546
oxacyclotetracosane
CID 57108486
oxane;oxepane;oxocane;oxolane
CID 159745968
cycloheptane;oxolane
CID 23033083
oxolane;oxonane
CID 159283889
oxacycloheptadecane
CID 22011753
cyclohexane;oxane
CID 20574508
methane;oxonane
CID 173264202
λ2-plumbane;oxane
CID 173444965

Frequently Asked Questions

What is the IUPAC name of dilithium;benzene;oxane?
The IUPAC name of dilithium;benzene;oxane (CID 139107618) is dilithium;benzene;oxane.
What is the SMILES notation for dilithium;benzene;oxane?
The canonical SMILES for dilithium;benzene;oxane is C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.[Li+].[Li+].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of dilithium;benzene;oxane?
The InChIKey is TVXZBQOCPKXCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5.4C5H10O.2Li/c6*1-2-4-6-5-3-1;;/h2*1-5H;4*1-5H2;;/q2*-1;;;;;2*+1.
What are the key properties of dilithium;benzene;oxane?
dilithium;benzene;oxane has a molecular weight of 512.63 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;benzene;oxane is sourced from PubChem (CID 139107618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).