erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate

C43H40ErF3N4O7 — CID 139179001

About erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate

erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate (PubChem CID 139179001) has the molecular formula C43H40ErF3N4O7 and a molecular weight of 949.07 g/mol. Its IUPAC name is erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate.

Molecular Properties

• Compound Name: erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate
• PubChem CID: 139179001
• Molecular Formula: C43H40ErF3N4O7
• Molecular Weight: 949.07 g/mol
• Exact Mass: 947.22
• IUPAC Name: erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate
• SMILES: COc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.Cc1cc(C=O)c([O-])c(CN(CCN(Cc2ccccn2)Cc2cc(C)cc(C=O)c2[O-])Cc2ccccn2)c1.[Er+3]
• InChI: InChI=1S/C32H34N4O4.C11H9F3O3.Er/c1-23-13-25(31(39)27(15-23)21-37)17-35(19-29-7-3-5-9-33-29)11-12-36(20-30-8-4-6-10-34-30)18-26-14-24(2)16-28(22-38)32(26)40;1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14;/h3-10,13-16,21-22,39-40H,11-12,17-20H2,1-2H3;2-6,16H,1H3;/q;;+3/p-3/b;10-6-
• InChIKey: FWJYSLRYQGFYGU-QGUHYDRSSA-K
• XLogP: 5.25
• TPSA: 161.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.07
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate?

The IUPAC name of erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate (CID 139179001) is erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate.

What is the SMILES notation for erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate?

The canonical SMILES for erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate is COc1ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc1.Cc1cc(C=O)c([O-])c(CN(CCN(Cc2ccccn2)Cc2cc(C)cc(C=O)c2[O-])Cc2ccccn2)c1.[Er+3].

What is the InChIKey of erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate?

The InChIKey is FWJYSLRYQGFYGU-QGUHYDRSSA-K. The full InChI is InChI=1S/C32H34N4O4.C11H9F3O3.Er/c1-23-13-25(31(39)27(15-23)21-37)17-35(19-29-7-3-5-9-33-29)11-12-36(20-30-8-4-6-10-34-30)18-26-14-24(2)16-28(22-38)32(26)40;1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14;/h3-10,13-16,21-22,39-40H,11-12,17-20H2,1-2H3;2-6,16H,1H3;/q;;+3/p-3/b;10-6-;.

What are the key properties of erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate?

erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate has a molecular weight of 949.07 g/mol, XLogP of 5.25, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate is sourced from PubChem (CID 139179001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).