barium(2+);hexa-1,5-diyne;hydride

C6H8Ba — CID 173374880

IUPACbarium(2+);hexa-1,5-diyne;hydride
SMILESC#CCCC#C.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H6.Ba.2H/c1-3-5-6-4-2;;;/h1-2H,5-6H2;;;/q;+2;2*-1
InChIKeyAXAUSQJBOQMPJU-UHFFFAOYSA-N
MW217.46 g/mol
LogP0.88
Rot. Bonds1

About barium(2+);hexa-1,5-diyne;hydride

barium(2+);hexa-1,5-diyne;hydride (PubChem CID 173374880) has the molecular formula C6H8Ba and a molecular weight of 217.46 g/mol. Its IUPAC name is barium(2+);hexa-1,5-diyne;hydride.

Molecular Properties

Compound Namebarium(2+);hexa-1,5-diyne;hydride
PubChem CID173374880
Molecular FormulaC6H8Ba
Molecular Weight217.46 g/mol
Exact Mass217.97
IUPAC Namebarium(2+);hexa-1,5-diyne;hydride
SMILESC#CCCC#C.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H6.Ba.2H/c1-3-5-6-4-2;;;/h1-2H,5-6H2;;;/q;+2;2*-1
InChIKeyAXAUSQJBOQMPJU-UHFFFAOYSA-N
XLogP0.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.46
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);hexa-1,5-diyne;hydride?
The IUPAC name of barium(2+);hexa-1,5-diyne;hydride (CID 173374880) is barium(2+);hexa-1,5-diyne;hydride.
What is the SMILES notation for barium(2+);hexa-1,5-diyne;hydride?
The canonical SMILES for barium(2+);hexa-1,5-diyne;hydride is C#CCCC#C.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hexa-1,5-diyne;hydride?
The InChIKey is AXAUSQJBOQMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.Ba.2H/c1-3-5-6-4-2;;;/h1-2H,5-6H2;;;/q;+2;2*-1.
What are the key properties of barium(2+);hexa-1,5-diyne;hydride?
barium(2+);hexa-1,5-diyne;hydride has a molecular weight of 217.46 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hexa-1,5-diyne;hydride is sourced from PubChem (CID 173374880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).