bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)

C82H66Er2N2O12 — CID 139201882

About bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)

bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate) (PubChem CID 139201882) has the molecular formula C82H66Er2N2O12 and a molecular weight of 1605.95 g/mol. Its IUPAC name is bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate).

Molecular Properties

• Compound Name: bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)
• PubChem CID: 139201882
• Molecular Formula: C82H66Er2N2O12
• Molecular Weight: 1605.95 g/mol
• Exact Mass: 1602.32
• IUPAC Name: bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)
• SMILES: CC(C)=O.CO.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].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
• InChI: InChI=1S/4C15H12O2.2C9H7NO.C3H6O.CH4O.2Er/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-3(2)4;1-2;;/h4*1-11,16H;2*1-6,11H;1-2H3;2H,1H3;;/q;;;;;;;;2*+3/p-6/b4*14-11-
• InChIKey: MJOYWGGEZWJHSS-VTCYNKSBSA-H
• XLogP: 11.90
• TPSA: 269.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.95
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)?

The IUPAC name of bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate) (CID 139201882) is bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate).

What is the SMILES notation for bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)?

The canonical SMILES for bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate) is CC(C)=O.CO.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].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.

What is the InChIKey of bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)?

The InChIKey is MJOYWGGEZWJHSS-VTCYNKSBSA-H. The full InChI is InChI=1S/4C15H12O2.2C9H7NO.C3H6O.CH4O.2Er/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-3(2)4;1-2;;/h4*1-11,16H;2*1-6,11H;1-2H3;2H,1H3;;/q;;;;;;;;2*+3/p-6/b4*14-11-;;;;;;.

What are the key properties of bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate)?

bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate) has a molecular weight of 1605.95 g/mol, XLogP of 11.90, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(erbium(3+));methanol;tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);propan-2-one;bis(quinolin-8-olate) is sourced from PubChem (CID 139201882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).