dilithium;ethynylbenzene

C8H4Li2 — CID 12696041

IUPACdilithium;ethynylbenzene
SMILES[C-]#Cc1[c-]cccc1.[Li+].[Li+]
InChIInChI=1S/C8H4.2Li/c1-2-8-6-4-3-5-7-8;;/h3-6H;;/q-2;2*+1
InChIKeyFAKOJSYNRMDKCE-UHFFFAOYSA-N
MW114.00 g/mol
LogP-4.57
Rot. Bonds

About dilithium;ethynylbenzene

dilithium;ethynylbenzene (PubChem CID 12696041) has the molecular formula C8H4Li2 and a molecular weight of 114.00 g/mol. Its IUPAC name is dilithium;ethynylbenzene.

Molecular Properties

Compound Namedilithium;ethynylbenzene
PubChem CID12696041
Molecular FormulaC8H4Li2
Molecular Weight114.00 g/mol
Exact Mass114.06
IUPAC Namedilithium;ethynylbenzene
SMILES[C-]#Cc1[c-]cccc1.[Li+].[Li+]
InChIInChI=1S/C8H4.2Li/c1-2-8-6-4-3-5-7-8;;/h3-6H;;/q-2;2*+1
InChIKeyFAKOJSYNRMDKCE-UHFFFAOYSA-N
XLogP-4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.00
LogP ≤ 5-4.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Lithium, (2-ethenylphenyl)-
CID 11768531
p-Vinylphenyllithium
CID 13901607
Dilithium;ethenylbenzene
CID 11105342
7-Methylidenecyclohepta-1,3-dien-5-yne
CID 91074023
p-Ethynyl phenyl lithium
CID 129736740
1,3-Dilithiopropargylbenzene
CID 129739345
1,3-Dilithio-2-propynylbenzene
CID 129740922
Ethynylphenylzinc chloride
CID 129814011
m-Vinyl(phenyl)lithium
CID 129866985
Dilithium;2-phenylethynylbenzene
CID 134970833
Dipotassium;ethynylbenzene
CID 135081548
(5Z)-5-ethenylnona-1,5,8-trien-3-yne
CID 146167076

Frequently Asked Questions

What is the IUPAC name of dilithium;ethynylbenzene?
The IUPAC name of dilithium;ethynylbenzene (CID 12696041) is dilithium;ethynylbenzene.
What is the SMILES notation for dilithium;ethynylbenzene?
The canonical SMILES for dilithium;ethynylbenzene is [C-]#Cc1[c-]cccc1.[Li+].[Li+].
What is the InChIKey of dilithium;ethynylbenzene?
The InChIKey is FAKOJSYNRMDKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4.2Li/c1-2-8-6-4-3-5-7-8;;/h3-6H;;/q-2;2*+1.
What are the key properties of dilithium;ethynylbenzene?
dilithium;ethynylbenzene has a molecular weight of 114.00 g/mol, XLogP of -4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;ethynylbenzene is sourced from PubChem (CID 12696041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).