bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate

C27H24Br2CdCl2N4O4 — CID 139071801

IUPACbis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate
SMILESCO.O.[Cd+2].[O-]c1c(Br)cc(Cl)cc1/C=N/Cc1ccccn1.[O-]c1c(Br)cc(Cl)cc1C=NCc1ccccn1
InChIInChI=1S/2C13H10BrClN2O.CH4O.Cd.H2O/c2*14-12-6-10(15)5-9(13(12)18)7-16-8-11-3-1-2-4-17-11;1-2;;/h2*1-7,18H,8H2;2H,1H3;;1H2/q;;;+2;/p-2/b16-7+;;;;
InChIKeyAQOZWKGWZDGMNW-WZRIEYILSA-L
MW811.64 g/mol
LogP5.16
Rot. Bonds6

About bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate

bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate (PubChem CID 139071801) has the molecular formula C27H24Br2CdCl2N4O4 and a molecular weight of 811.64 g/mol. Its IUPAC name is bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate.

Molecular Properties

Compound Namebis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate
PubChem CID139071801
Molecular FormulaC27H24Br2CdCl2N4O4
Molecular Weight811.64 g/mol
Exact Mass809.86
IUPAC Namebis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate
SMILESCO.O.[Cd+2].[O-]c1c(Br)cc(Cl)cc1/C=N/Cc1ccccn1.[O-]c1c(Br)cc(Cl)cc1C=NCc1ccccn1
InChIInChI=1S/2C13H10BrClN2O.CH4O.Cd.H2O/c2*14-12-6-10(15)5-9(13(12)18)7-16-8-11-3-1-2-4-17-11;1-2;;/h2*1-7,18H,8H2;2H,1H3;;1H2/q;;;+2;/p-2/b16-7+;;;;
InChIKeyAQOZWKGWZDGMNW-WZRIEYILSA-L
XLogP5.16
TPSA148.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bis(4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolate);nickel(2+)
CID 24193982
Dicopper;bis(2-bromo-4-chloro-6-(2-pyridin-2-ylethyliminomethyl)phenolate);dinitrate
CID 168343874
Bis([4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenyl]oxidanium);nickel(2+)
CID 5036125

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate?
The IUPAC name of bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate (CID 139071801) is bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate.
What is the SMILES notation for bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate?
The canonical SMILES for bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate is CO.O.[Cd+2].[O-]c1c(Br)cc(Cl)cc1/C=N/Cc1ccccn1.[O-]c1c(Br)cc(Cl)cc1C=NCc1ccccn1.
What is the InChIKey of bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate?
The InChIKey is AQOZWKGWZDGMNW-WZRIEYILSA-L. The full InChI is InChI=1S/2C13H10BrClN2O.CH4O.Cd.H2O/c2*14-12-6-10(15)5-9(13(12)18)7-16-8-11-3-1-2-4-17-11;1-2;;/h2*1-7,18H,8H2;2H,1H3;;1H2/q;;;+2;/p-2/b16-7+;;;;.
What are the key properties of bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate?
bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate has a molecular weight of 811.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-4-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);cadmium(2+);methanol;hydrate is sourced from PubChem (CID 139071801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).