cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline

C44H30CoN4O4 — CID 139240243

IUPACcobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline
SMILESO=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Co+2].c1cnc2c(c1)c1nccnc1c1cccnc12
InChIInChI=1S/2C15H12O2.C14H8N4.Co/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;/h2*1-11,16H;1-8H;/q;;;+2/p-2/b14-11+;14-11-;;
InChIKeyNTOUXUNWRLSQLG-UZCVGVGYSA-L
MW737.68 g/mol
LogP7.27
Rot. Bonds6

About cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline

cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline (PubChem CID 139240243) has the molecular formula C44H30CoN4O4 and a molecular weight of 737.68 g/mol. Its IUPAC name is cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline.

Molecular Properties

Compound Namecobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline
PubChem CID139240243
Molecular FormulaC44H30CoN4O4
Molecular Weight737.68 g/mol
Exact Mass737.16
IUPAC Namecobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline
SMILESO=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Co+2].c1cnc2c(c1)c1nccnc1c1cccnc12
InChIInChI=1S/2C15H12O2.C14H8N4.Co/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;/h2*1-11,16H;1-8H;/q;;;+2/p-2/b14-11+;14-11-;;
InChIKeyNTOUXUNWRLSQLG-UZCVGVGYSA-L
XLogP7.27
TPSA131.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.68
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one; 1,10-phenanthroline; ruthenium(2+); hexafluorophosphate
CID 6481871
(E)-1-(2-hydroxyphenyl)-3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxo-prop-1-enyl]phenyl]prop-2-en-1-one; 1,10-phenanthroline; ruthenium(2+); dihexafluorophosphate
CID 11980896
dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate
CID 139168133
cobalt(2+);pyrazino[2,3-f][1,10]phenanthroline;bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate)
CID 139240245
Pyrazino[2,3-f][1,10]phenanthroline-7,10-dicarboxylic acid
CID 10829488
11-Carboxydipyrido[3,2-a:2',3'-c]phenazine
CID 11221079
4,4'-(1,10-Phenanthroline-3,8-diyl)dibenzoic acid
CID 91392357
4,4',4'',4'''-(Pyrazino[2,3-g]quinoxaline-2,3,7,8-tetrayl)tetrabenzoic acid
CID 139203267
Tris(dibenzoylmethane)phenanthroline europium(III)
CID 156619803
Ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate
CID 86054097
N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide
CID 90971441
Quinoxalino[2,3-f][1,10]phenanthroline-7-carboxylic acid
CID 91524930

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline?
The IUPAC name of cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline (CID 139240243) is cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline.
What is the SMILES notation for cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline?
The canonical SMILES for cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline is O=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Co+2].c1cnc2c(c1)c1nccnc1c1cccnc12.
What is the InChIKey of cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline?
The InChIKey is NTOUXUNWRLSQLG-UZCVGVGYSA-L. The full InChI is InChI=1S/2C15H12O2.C14H8N4.Co/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;/h2*1-11,16H;1-8H;/q;;;+2/p-2/b14-11+;14-11-;;.
What are the key properties of cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline?
cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline has a molecular weight of 737.68 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(E)-3-oxo-1,3-diphenylprop-1-en-1-olate;pyrazino[2,3-f][1,10]phenanthroline is sourced from PubChem (CID 139240243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).