bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)

C96H74Er2N4O12 — CID 139168406

About bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)

bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) (PubChem CID 139168406) has the molecular formula C96H74Er2N4O12 and a molecular weight of 1810.18 g/mol. Its IUPAC name is bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate).

Molecular Properties

• Compound Name: bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
• PubChem CID: 139168406
• Molecular Formula: C96H74Er2N4O12
• Molecular Weight: 1810.18 g/mol
• Exact Mass: 1806.39
• IUPAC Name: bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
• SMILES: CCOc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.CCOc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Er+3].[Er+3]
• InChI: InChI=1S/2C18H16N2O2.4C15H12O2.2Er/c2*1-2-22-16-10-8-14(9-11-16)19-12-15-7-6-13-4-3-5-17(21)18(13)20-15;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h2*3-12,21H,2H2,1H3;4*1-11,16H;;/q;;;;;;2*+3/p-6/b2*19-12+;4*14-11-
• InChIKey: CCMBFOOBJBNRCC-LNUSKNJMSA-H
• XLogP: 16.00
• TPSA: 275.60 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.18
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?

The IUPAC name of bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) (CID 139168406) is bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate).

What is the SMILES notation for bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?

The canonical SMILES for bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) is CCOc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.CCOc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Er+3].[Er+3].

What is the InChIKey of bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?

The InChIKey is CCMBFOOBJBNRCC-LNUSKNJMSA-H. The full InChI is InChI=1S/2C18H16N2O2.4C15H12O2.2Er/c2*1-2-22-16-10-8-14(9-11-16)19-12-15-7-6-13-4-3-5-17(21)18(13)20-15;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h2*3-12,21H,2H2,1H3;4*1-11,16H;;/q;;;;;;2*+3/p-6/b2*19-12+;4*14-11-;;.

What are the key properties of bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?

bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) has a molecular weight of 1810.18 g/mol, XLogP of 16.00, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(erbium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) is sourced from PubChem (CID 139168406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).