dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine

C46H40Cu2N6O4 — CID 139149742

IUPACdicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine
SMILESCC(/C=C(\[O-])c1ccccc1)=N\N=C(/[O-])c1ccccc1.CC(/C=C(\[O-])c1ccccc1)=N\N=C(/[O-])c1ccccc1.[Cu+2].[Cu+2].c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C17H16N2O2.C12H12N2.2Cu/c2*1-13(12-16(20)14-8-4-2-5-9-14)18-19-17(21)15-10-6-3-7-11-15;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;;/h2*2-12,20H,1H3,(H,19,21);3-10H,1-2H2;;/q;;;2*+2/p-4/b2*16-12-,18-13+;;;
InChIKeyPBMGVJMOKAZRQI-APZZGZGBSA-J
MW867.96 g/mol
LogP5.40
Rot. Bonds11

About dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine

dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139149742) has the molecular formula C46H40Cu2N6O4 and a molecular weight of 867.96 g/mol. Its IUPAC name is dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namedicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139149742
Molecular FormulaC46H40Cu2N6O4
Molecular Weight867.96 g/mol
Exact Mass866.17
IUPAC Namedicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine
SMILESCC(/C=C(\[O-])c1ccccc1)=N\N=C(/[O-])c1ccccc1.CC(/C=C(\[O-])c1ccccc1)=N\N=C(/[O-])c1ccccc1.[Cu+2].[Cu+2].c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C17H16N2O2.C12H12N2.2Cu/c2*1-13(12-16(20)14-8-4-2-5-9-14)18-19-17(21)15-10-6-3-7-11-15;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;;/h2*2-12,20H,1H3,(H,19,21);3-10H,1-2H2;;/q;;;2*+2/p-4/b2*16-12-,18-13+;;;
InChIKeyPBMGVJMOKAZRQI-APZZGZGBSA-J
XLogP5.40
TPSA167.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.96
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper (NE,4Z)-N-(2,2,2-trifluoro-1-phenyl-ethylidene)pyridine-4-carbohydrazonic acid
CID 9579364
Nickel(II) 2,6-diacetylpyridine bis(benzoylhydrazonate
CID 9575372
copper (NE,4Z)-N-[1-(4-fluorophenyl)ethylidene]pyridine-4-carbohydrazonic acid
CID 9579365
mu-[N,N'-Bis(methyltrifluoroacetylmetylmethylidene)terephnaloyldihydrazinato(-4)] tetrkis(pyridine)dicopper(2+)
CID 139160915
copper bis((Z)-1-phenyl-2-pyridin-2-ylethenolate)
CID 139043841
zinc bis((Z)-1-phenyl-2-pyridin-2-ylethenolate)
CID 139043842
bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol
CID 139051351
bis((1R,2S)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);bis((1S,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol)
CID 139051364
zinc;bis((Z)-2-nitro-1-phenylethenolate);bis(pyridine)
CID 139054294
manganese(2+);bis((Z)-2-nitro-1-phenylethenolate);bis(pyridine)
CID 139054699
Cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
CID 139057499
bis[2-hydroxy-N'-(3-phenylprop-2-enylidene)benzohydrazidato-kappa^2^N,O]bis(pyridine-kappaN)nickel(II)
CID 139060428

Frequently Asked Questions

What is the IUPAC name of dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine (CID 139149742) is dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine is CC(/C=C(\[O-])c1ccccc1)=N\N=C(/[O-])c1ccccc1.CC(/C=C(\[O-])c1ccccc1)=N\N=C(/[O-])c1ccccc1.[Cu+2].[Cu+2].c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is PBMGVJMOKAZRQI-APZZGZGBSA-J. The full InChI is InChI=1S/2C17H16N2O2.C12H12N2.2Cu/c2*1-13(12-16(20)14-8-4-2-5-9-14)18-19-17(21)15-10-6-3-7-11-15;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;;/h2*2-12,20H,1H3,(H,19,21);3-10H,1-2H2;;/q;;;2*+2/p-4/b2*16-12-,18-13+;;;.
What are the key properties of dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine?
dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 867.96 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((NE,Z)-N-[(Z)-4-oxido-4-phenylbut-3-en-2-ylidene]benzenecarbohydrazonate);4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139149742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).