barium(2+);bis(2-decylphenolate)

C32H50BaO2 — CID 101292606

IUPACbarium(2+);bis(2-decylphenolate)
SMILESCCCCCCCCCCc1ccccc1[O-].CCCCCCCCCCc1ccccc1[O-].[Ba+2]
InChIInChI=1S/2C16H26O.Ba/c2*1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17;/h2*10-11,13-14,17H,2-9,12H2,1H3;/q;;+2/p-2
InChIKeyIZAGTOIJUSIUJU-UHFFFAOYSA-L
MW604.08 g/mol
LogP8.51
Rot. Bonds18

About barium(2+);bis(2-decylphenolate)

barium(2+);bis(2-decylphenolate) (PubChem CID 101292606) has the molecular formula C32H50BaO2 and a molecular weight of 604.08 g/mol. Its IUPAC name is barium(2+);bis(2-decylphenolate).

Molecular Properties

Compound Namebarium(2+);bis(2-decylphenolate)
PubChem CID101292606
Molecular FormulaC32H50BaO2
Molecular Weight604.08 g/mol
Exact Mass604.29
IUPAC Namebarium(2+);bis(2-decylphenolate)
SMILESCCCCCCCCCCc1ccccc1[O-].CCCCCCCCCCc1ccccc1[O-].[Ba+2]
InChIInChI=1S/2C16H26O.Ba/c2*1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17;/h2*10-11,13-14,17H,2-9,12H2,1H3;/q;;+2/p-2
InChIKeyIZAGTOIJUSIUJU-UHFFFAOYSA-L
XLogP8.51
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.08
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-hexadecyl-2-pentylbenzene
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1,2-di(nonadecyl)benzene
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CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-decylphenolate)?
The IUPAC name of barium(2+);bis(2-decylphenolate) (CID 101292606) is barium(2+);bis(2-decylphenolate).
What is the SMILES notation for barium(2+);bis(2-decylphenolate)?
The canonical SMILES for barium(2+);bis(2-decylphenolate) is CCCCCCCCCCc1ccccc1[O-].CCCCCCCCCCc1ccccc1[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-decylphenolate)?
The InChIKey is IZAGTOIJUSIUJU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H26O.Ba/c2*1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17;/h2*10-11,13-14,17H,2-9,12H2,1H3;/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-decylphenolate)?
barium(2+);bis(2-decylphenolate) has a molecular weight of 604.08 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-decylphenolate) is sourced from PubChem (CID 101292606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).