barium(2+);bis(15-phenyloctadecanoate)

C48H78BaO4 — CID 101320098

IUPACbarium(2+);bis(15-phenyloctadecanoate)
SMILESCCCC(CCCCCCCCCCCCCC(=O)[O-])c1ccccc1.CCCC(CCCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ba+2]
InChIInChI=1S/2C24H40O2.Ba/c2*1-2-17-22(23-19-14-12-15-20-23)18-13-10-8-6-4-3-5-7-9-11-16-21-24(25)26;/h2*12,14-15,19-20,22H,2-11,13,16-18,21H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyWVNPXMLVBHXYMH-UHFFFAOYSA-L
MW856.48 g/mol
LogP12.40
Rot. Bonds34

About barium(2+);bis(15-phenyloctadecanoate)

barium(2+);bis(15-phenyloctadecanoate) (PubChem CID 101320098) has the molecular formula C48H78BaO4 and a molecular weight of 856.48 g/mol. Its IUPAC name is barium(2+);bis(15-phenyloctadecanoate).

Molecular Properties

Compound Namebarium(2+);bis(15-phenyloctadecanoate)
PubChem CID101320098
Molecular FormulaC48H78BaO4
Molecular Weight856.48 g/mol
Exact Mass856.50
IUPAC Namebarium(2+);bis(15-phenyloctadecanoate)
SMILESCCCC(CCCCCCCCCCCCCC(=O)[O-])c1ccccc1.CCCC(CCCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ba+2]
InChIInChI=1S/2C24H40O2.Ba/c2*1-2-17-22(23-19-14-12-15-20-23)18-13-10-8-6-4-3-5-7-9-11-16-21-24(25)26;/h2*12,14-15,19-20,22H,2-11,13,16-18,21H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyWVNPXMLVBHXYMH-UHFFFAOYSA-L
XLogP12.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.48
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
calcium bis(14-phenyloctadecanoate)
CID 101320116
barium(2+);bis(16-phenyloctadecanoate)
CID 101320100
11-phenyloctadecanoic acid
CID 101320092
barium(2+);bis(17-phenyloctadecanoate)
CID 101320102
6-phenyloctadecanoic acid
CID 56981512
4-phenyldodecanoic acid
CID 67722235
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
cobalt(2+);bis(9-(4-ethenylphenyl)octadecanoate)
CID 102507445
phenylazanium;undecanoate
CID 139301589
heptanoate;triphenylsulfanium
CID 87067214

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(15-phenyloctadecanoate)?
The IUPAC name of barium(2+);bis(15-phenyloctadecanoate) (CID 101320098) is barium(2+);bis(15-phenyloctadecanoate).
What is the SMILES notation for barium(2+);bis(15-phenyloctadecanoate)?
The canonical SMILES for barium(2+);bis(15-phenyloctadecanoate) is CCCC(CCCCCCCCCCCCCC(=O)[O-])c1ccccc1.CCCC(CCCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ba+2].
What is the InChIKey of barium(2+);bis(15-phenyloctadecanoate)?
The InChIKey is WVNPXMLVBHXYMH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H40O2.Ba/c2*1-2-17-22(23-19-14-12-15-20-23)18-13-10-8-6-4-3-5-7-9-11-16-21-24(25)26;/h2*12,14-15,19-20,22H,2-11,13,16-18,21H2,1H3,(H,25,26);/q;;+2/p-2.
What are the key properties of barium(2+);bis(15-phenyloctadecanoate)?
barium(2+);bis(15-phenyloctadecanoate) has a molecular weight of 856.48 g/mol, XLogP of 12.40, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(15-phenyloctadecanoate) is sourced from PubChem (CID 101320098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).