dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)

C40H32Cl4Cu2N4O4 — CID 139173108

IUPACdicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)
SMILES[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1c(Cl)cc(Cl)cc1/C=N/Cc1ccccc1.[O-]c1c(Cl)cc(Cl)cc1/C=N/Cc1ccccc1
InChIInChI=1S/2C14H11Cl2NO.2C6H6NO.2Cu/c2*15-12-6-11(14(18)13(16)7-12)9-17-8-10-4-2-1-3-5-10;2*8-5-6-3-1-2-4-7-6;;/h2*1-7,9,18H,8H2;2*1-4H,5H2;;/q;;2*-1;2*+2/p-2/b2*17-9+;;;;
InChIKeyQWOGJYKZGZGJDK-AEFNNDHRSA-L
MW901.62 g/mol
LogP7.25
Rot. Bonds8

About dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)

dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate) (PubChem CID 139173108) has the molecular formula C40H32Cl4Cu2N4O4 and a molecular weight of 901.62 g/mol. Its IUPAC name is dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate).

Molecular Properties

Compound Namedicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)
PubChem CID139173108
Molecular FormulaC40H32Cl4Cu2N4O4
Molecular Weight901.62 g/mol
Exact Mass897.98
IUPAC Namedicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)
SMILES[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1c(Cl)cc(Cl)cc1/C=N/Cc1ccccc1.[O-]c1c(Cl)cc(Cl)cc1/C=N/Cc1ccccc1
InChIInChI=1S/2C14H11Cl2NO.2C6H6NO.2Cu/c2*15-12-6-11(14(18)13(16)7-12)9-17-8-10-4-2-1-3-5-10;2*8-5-6-3-1-2-4-7-6;;/h2*1-7,9,18H,8H2;2*1-4H,5H2;;/q;;2*-1;2*+2/p-2/b2*17-9+;;;;
InChIKeyQWOGJYKZGZGJDK-AEFNNDHRSA-L
XLogP7.25
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.62
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate
CID 139061695
heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride
CID 139157089
tetrakis(cobalt(3+));octakis(2,4-dichloro-6-[(pyridin-2-ylmethylamino)methyl]phenolate);tetraperchlorate
CID 139152393
2,5-bis(pyridin-2-ylmethyliminomethyl)benzene-1,4-diol
CID 136832873
2-(benzyliminomethyl)-6-chlorophenol
CID 165349196
phenyl(pyridin-2-ylmethyl)diazene
CID 54008576
2-(2,4,6-trichlorophenyl)pyridine
CID 71658630
nickel;bis(4-(pyridin-2-ylmethyliminomethyl)benzene-1,3-diol)
CID 3688663
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate
CID 139088645
tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate
CID 139150249
benzene-1,2-diol;oxovanadium;2-(pyridin-2-ylmethyliminomethyl)phenol
CID 171438202

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)?
The IUPAC name of dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate) (CID 139173108) is dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate).
What is the SMILES notation for dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)?
The canonical SMILES for dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate) is [Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1c(Cl)cc(Cl)cc1/C=N/Cc1ccccc1.[O-]c1c(Cl)cc(Cl)cc1/C=N/Cc1ccccc1.
What is the InChIKey of dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)?
The InChIKey is QWOGJYKZGZGJDK-AEFNNDHRSA-L. The full InChI is InChI=1S/2C14H11Cl2NO.2C6H6NO.2Cu/c2*15-12-6-11(14(18)13(16)7-12)9-17-8-10-4-2-1-3-5-10;2*8-5-6-3-1-2-4-7-6;;/h2*1-7,9,18H,8H2;2*1-4H,5H2;;/q;;2*-1;2*+2/p-2/b2*17-9+;;;;.
What are the key properties of dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)?
dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate) has a molecular weight of 901.62 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate) is sourced from PubChem (CID 139173108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).