barium(2+);bis(7-phenyloctadecanoate)

C48H78BaO4 — CID 101320086

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

About barium(2+);bis(7-phenyloctadecanoate)

barium(2+);bis(7-phenyloctadecanoate) (PubChem CID 101320086) has the molecular formula C48H78BaO4 and a molecular weight of 856.48 g/mol. Its IUPAC name is barium(2+);bis(7-phenyloctadecanoate).

Molecular Properties

Compound Namebarium(2+);bis(7-phenyloctadecanoate)
PubChem CID101320086
Molecular FormulaC48H78BaO4
Molecular Weight856.48 g/mol
Exact Mass856.50
IUPAC Namebarium(2+);bis(7-phenyloctadecanoate)
SMILESCCCCCCCCCCCC(CCCCCC(=O)[O-])c1ccccc1.CCCCCCCCCCCC(CCCCCC(=O)[O-])c1ccccc1.[Ba+2]
InChIInChI=1S/2C24H40O2.Ba/c2*1-2-3-4-5-6-7-8-9-12-17-22(23-18-13-10-14-19-23)20-15-11-16-21-24(25)26;/h2*10,13-14,18-19,22H,2-9,11-12,15-17,20-21H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyZHZPNISJKZEYCV-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'}

Analyze barium(2+);bis(7-phenyloctadecanoate) 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

calcium bis(14-phenyloctadecanoate)
CID 101320116
barium(2+);bis(15-phenyloctadecanoate)
CID 101320098
barium(2+);bis(16-phenyloctadecanoate)
CID 101320100
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
4-phenyldodecanoic acid
CID 67722235
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
barium(2+);bis(17-phenyloctadecanoate)
CID 101320102
cobalt(2+);bis(9-(4-ethenylphenyl)octadecanoate)
CID 102507445
heptanoate;triphenylsulfanium
CID 87067214
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(7-phenyloctadecanoate)?
The IUPAC name of barium(2+);bis(7-phenyloctadecanoate) (CID 101320086) is barium(2+);bis(7-phenyloctadecanoate).
What is the SMILES notation for barium(2+);bis(7-phenyloctadecanoate)?
The canonical SMILES for barium(2+);bis(7-phenyloctadecanoate) is CCCCCCCCCCCC(CCCCCC(=O)[O-])c1ccccc1.CCCCCCCCCCCC(CCCCCC(=O)[O-])c1ccccc1.[Ba+2].
What is the InChIKey of barium(2+);bis(7-phenyloctadecanoate)?
The InChIKey is ZHZPNISJKZEYCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H40O2.Ba/c2*1-2-3-4-5-6-7-8-9-12-17-22(23-18-13-10-14-19-23)20-15-11-16-21-24(25)26;/h2*10,13-14,18-19,22H,2-9,11-12,15-17,20-21H2,1H3,(H,25,26);/q;;+2/p-2.
What are the key properties of barium(2+);bis(7-phenyloctadecanoate)?
barium(2+);bis(7-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(7-phenyloctadecanoate) is sourced from PubChem (CID 101320086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).