CID 139155657

C54H40BEuN9O4 — CID 139155657

IUPAC—
SMILESO=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Eu+3].c1ccc(-c2ccn([B-](n3ccc(-c4ccccn4)n3)n3ccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C24H18BN9.2C15H12O2.Eu/c1-4-13-26-19(7-1)22-10-16-32(29-22)25(33-17-11-23(30-33)20-8-2-5-14-27-20)34-18-12-24(31-34)21-9-3-6-15-28-21;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-18H;2*1-11,16H;/q-1;;;+3/p-2/b;2*14-11-;
InChIKeyMBKLVVROFZTBQU-JCDRVEHHSA-L
MW1041.75 g/mol
LogP7.93
Rot. Bonds12

About CID 139155657

CID 139155657 (PubChem CID 139155657) has the molecular formula C54H40BEuN9O4 and a molecular weight of 1041.75 g/mol.

Molecular Properties

Compound NameCID 139155657
PubChem CID139155657
Molecular FormulaC54H40BEuN9O4
Molecular Weight1041.75 g/mol
Exact Mass1042.25
IUPAC Name—
SMILESO=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Eu+3].c1ccc(-c2ccn([B-](n3ccc(-c4ccccn4)n3)n3ccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C24H18BN9.2C15H12O2.Eu/c1-4-13-26-19(7-1)22-10-16-32(29-22)25(33-17-11-23(30-33)20-8-2-5-14-27-20)34-18-12-24(31-34)21-9-3-6-15-28-21;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-18H;2*1-11,16H;/q-1;;;+3/p-2/b;2*14-11-;
InChIKeyMBKLVVROFZTBQU-JCDRVEHHSA-L
XLogP7.93
TPSA172.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.75
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze CID 139155657 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

europium(3+);tris((E)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline
CID 131675766
CID 50937319
CID 50937319
manganese(2+);2-pyridin-2-ylpyridine;bis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 139056918
3-methylpyridine;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);vanadium(4+)
CID 139176199
cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
CID 139149093
1,2-dimethoxyethane;tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+)
CID 139143577
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate
CID 139075709
dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)
CID 50937194
ethane;2-(1-methylpyrazol-3-yl)pyridine
CID 145203642

Frequently Asked Questions

What is the IUPAC name of CID 139155657?
The IUPAC name of CID 139155657 (CID 139155657) is not available.
What is the SMILES notation for CID 139155657?
The canonical SMILES for CID 139155657 is O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Eu+3].c1ccc(-c2ccn([B-](n3ccc(-c4ccccn4)n3)n3ccc(-c4ccccn4)n3)n2)nc1.
What is the InChIKey of CID 139155657?
The InChIKey is MBKLVVROFZTBQU-JCDRVEHHSA-L. The full InChI is InChI=1S/C24H18BN9.2C15H12O2.Eu/c1-4-13-26-19(7-1)22-10-16-32(29-22)25(33-17-11-23(30-33)20-8-2-5-14-27-20)34-18-12-24(31-34)21-9-3-6-15-28-21;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-18H;2*1-11,16H;/q-1;;;+3/p-2/b;2*14-11-;.
What are the key properties of CID 139155657?
CID 139155657 has a molecular weight of 1041.75 g/mol, XLogP of 7.93, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139155657 is sourced from PubChem (CID 139155657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).