methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)

C80H64N2Nd2O12 — CID 139201881

IUPACmethanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)
SMILESCO.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.[Nd+3].[Nd+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
InChIInChI=1S/4C15H12O2.2C9H7NO.2CH4O.2Nd/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;2*1-2;;/h4*1-11,16H;2*1-6,11H;2*2H,1H3;;/q;;;;;;;;2*+3/p-6/b4*14-11-;;;;;;
InChIKeyQHAPMXHDUHMGMX-VTCYNKSBSA-H
MW1533.87 g/mol
LogP10.92
Rot. Bonds12

About methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)

methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate) (PubChem CID 139201881) has the molecular formula C80H64N2Nd2O12 and a molecular weight of 1533.87 g/mol. Its IUPAC name is methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate).

Molecular Properties

Compound Namemethanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)
PubChem CID139201881
Molecular FormulaC80H64N2Nd2O12
Molecular Weight1533.87 g/mol
Exact Mass1528.26
IUPAC Namemethanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)
SMILESCO.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.[Nd+3].[Nd+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
InChIInChI=1S/4C15H12O2.2C9H7NO.2CH4O.2Nd/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;2*1-2;;/h4*1-11,16H;2*1-6,11H;2*2H,1H3;;/q;;;;;;;;2*+3/p-6/b4*14-11-;;;;;;
InChIKeyQHAPMXHDUHMGMX-VTCYNKSBSA-H
XLogP10.92
TPSA272.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.87
LogP ≤ 510.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[(4-fluorophenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168338468
dioxidanium;bis(dysprosium(3+));methanol;bis((NE,4Z)-N-[(8-oxidoquinolin-2-yl)methylidene]pyridine-4-carbohydrazonate);bis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 168349298
dicopper;bis(quinolin-8-olate);bis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 168349986
Di-mu-ethoxy-bis[diethoxy(8-quinolinato)titanium(IV)]
CID 139066411
Di-mu-isopropoxy-bis[(8-hydroxyquinolinolato)diisopropoxyzirconium(IV)]
CID 139066842
potassium bis(quinolin-8-olate)copper(I)
CID 139125859
bis(dysprosium(3+));methanol;bis(2-methylquinolin-8-olate);tetrakis((Z)-4-oxopent-2-en-2-olate)
CID 139167944
bis(dysprosium(3+));bis(2-methylquinolin-8-olate);tetrakis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 139167946
bis(dysprosium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
CID 139168400
bis(dysprosium(3+));bis(2-[(4-ethoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
CID 139168401
bis(europium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
CID 139168402
bis(erbium(3+));bis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
CID 139168403

Frequently Asked Questions

What is the IUPAC name of methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)?
The IUPAC name of methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate) (CID 139201881) is methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate).
What is the SMILES notation for methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)?
The canonical SMILES for methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate) is CO.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.[Nd+3].[Nd+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.
What is the InChIKey of methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)?
The InChIKey is QHAPMXHDUHMGMX-VTCYNKSBSA-H. The full InChI is InChI=1S/4C15H12O2.2C9H7NO.2CH4O.2Nd/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;2*1-2;;/h4*1-11,16H;2*1-6,11H;2*2H,1H3;;/q;;;;;;;;2*+3/p-6/b4*14-11-;;;;;;.
What are the key properties of methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate)?
methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate) has a molecular weight of 1533.87 g/mol, XLogP of 10.92, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(neodymium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(quinolin-8-olate) is sourced from PubChem (CID 139201881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).