barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)

C52H82BaO4 — CID 91809135

IUPACbarium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)
SMILESCCCCCCCCCCCCCCCCCC(=O)/C=C(\[O-])c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)/C=C(\[O-])c1ccccc1.[Ba+2]
InChIInChI=1S/2C26H42O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24;/h2*16-18,20-21,23,28H,2-15,19,22H2,1H3;/q;;+2/p-2/b2*26-23-;
InChIKeyYWUPXQAIIWTHAZ-WNWKWAFMSA-L
MW908.55 g/mol
LogP14.06
Rot. Bonds36

About barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)

barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate) (PubChem CID 91809135) has the molecular formula C52H82BaO4 and a molecular weight of 908.55 g/mol. Its IUPAC name is barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate).

Molecular Properties

Compound Namebarium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)
PubChem CID91809135
Molecular FormulaC52H82BaO4
Molecular Weight908.55 g/mol
Exact Mass908.53
IUPAC Namebarium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)
SMILESCCCCCCCCCCCCCCCCCC(=O)/C=C(\[O-])c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)/C=C(\[O-])c1ccccc1.[Ba+2]
InChIInChI=1S/2C26H42O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24;/h2*16-18,20-21,23,28H,2-15,19,22H2,1H3;/q;;+2/p-2/b2*26-23-;
InChIKeyYWUPXQAIIWTHAZ-WNWKWAFMSA-L
XLogP14.06
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.55
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)?
The IUPAC name of barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate) (CID 91809135) is barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate).
What is the SMILES notation for barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)?
The canonical SMILES for barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate) is CCCCCCCCCCCCCCCCCC(=O)/C=C(\[O-])c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)/C=C(\[O-])c1ccccc1.[Ba+2].
What is the InChIKey of barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)?
The InChIKey is YWUPXQAIIWTHAZ-WNWKWAFMSA-L. The full InChI is InChI=1S/2C26H42O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24;/h2*16-18,20-21,23,28H,2-15,19,22H2,1H3;/q;;+2/p-2/b2*26-23-;.
What are the key properties of barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate)?
barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate) has a molecular weight of 908.55 g/mol, XLogP of 14.06, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis((Z)-3-oxo-1-phenylicos-1-en-1-olate) is sourced from PubChem (CID 91809135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).