cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)

C28H20CdN2O4 — CID 15364197

IUPACcadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)
SMILESO=C([O-])c1cccc(/C=C/c2ccncc2)c1.O=C([O-])c1cccc(/C=C/c2ccncc2)c1.[Cd+2]
InChIInChI=1S/2C14H11NO2.Cd/c2*16-14(17)13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11;/h2*1-10H,(H,16,17);/q;;+2/p-2/b2*5-4+;
InChIKeyJHIUCMQZTOXFRA-WDTNTSJCSA-L
MW560.89 g/mol
LogP3.23
Rot. Bonds6

About cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)

cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate) (PubChem CID 15364197) has the molecular formula C28H20CdN2O4 and a molecular weight of 560.89 g/mol. Its IUPAC name is cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate).

Molecular Properties

Compound Namecadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)
PubChem CID15364197
Molecular FormulaC28H20CdN2O4
Molecular Weight560.89 g/mol
Exact Mass562.05
IUPAC Namecadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)
SMILESO=C([O-])c1cccc(/C=C/c2ccncc2)c1.O=C([O-])c1cccc(/C=C/c2ccncc2)c1.[Cd+2]
InChIInChI=1S/2C14H11NO2.Cd/c2*16-14(17)13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11;/h2*1-10H,(H,16,17);/q;;+2/p-2/b2*5-4+;
InChIKeyJHIUCMQZTOXFRA-WDTNTSJCSA-L
XLogP3.23
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.89
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)?
The IUPAC name of cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate) (CID 15364197) is cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate).
What is the SMILES notation for cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)?
The canonical SMILES for cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate) is O=C([O-])c1cccc(/C=C/c2ccncc2)c1.O=C([O-])c1cccc(/C=C/c2ccncc2)c1.[Cd+2].
What is the InChIKey of cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)?
The InChIKey is JHIUCMQZTOXFRA-WDTNTSJCSA-L. The full InChI is InChI=1S/2C14H11NO2.Cd/c2*16-14(17)13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11;/h2*1-10H,(H,16,17);/q;;+2/p-2/b2*5-4+;.
What are the key properties of cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)?
cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate) has a molecular weight of 560.89 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate) is sourced from PubChem (CID 15364197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).