bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)

C54H42F12N4O10Tb2 — CID 139177923

IUPACbis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
SMILESCC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.Cc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.Cc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.[Tb+3].[Tb+3]
InChIInChI=1S/2C17H14N2O.4C5H5F3O2.2Tb/c2*1-12-5-8-14(9-6-12)18-11-15-10-7-13-3-2-4-16(20)17(13)19-15;4*1-3(9)2-4(10)5(6,7)8;;/h2*2-11,20H,1H3;4*2,10H,1H3;;/q;;;;;;2*+3/p-6/b2*18-11+;4*4-2-;;
InChIKeyOPGBMWMWODFSCC-KQTVFUTQSA-H
MW1452.77 g/mol
LogP8.26
Rot. Bonds8

About bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)

bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate) (PubChem CID 139177923) has the molecular formula C54H42F12N4O10Tb2 and a molecular weight of 1452.77 g/mol. Its IUPAC name is bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate).

Molecular Properties

Compound Namebis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
PubChem CID139177923
Molecular FormulaC54H42F12N4O10Tb2
Molecular Weight1452.77 g/mol
Exact Mass1452.12
IUPAC Namebis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
SMILESCC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.Cc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.Cc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.[Tb+3].[Tb+3]
InChIInChI=1S/2C17H14N2O.4C5H5F3O2.2Tb/c2*1-12-5-8-14(9-6-12)18-11-15-10-7-13-3-2-4-16(20)17(13)19-15;4*1-3(9)2-4(10)5(6,7)8;;/h2*2-11,20H,1H3;4*2,10H,1H3;;/q;;;;;;2*+3/p-6/b2*18-11+;4*4-2-;;
InChIKeyOPGBMWMWODFSCC-KQTVFUTQSA-H
XLogP8.26
TPSA257.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.77
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)?
The IUPAC name of bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate) (CID 139177923) is bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate).
What is the SMILES notation for bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)?
The canonical SMILES for bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate) is CC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.CC(=O)/C=C(\[O-])C(F)(F)F.Cc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.Cc1ccc(/N=C/c2ccc3cccc([O-])c3n2)cc1.[Tb+3].[Tb+3].
What is the InChIKey of bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)?
The InChIKey is OPGBMWMWODFSCC-KQTVFUTQSA-H. The full InChI is InChI=1S/2C17H14N2O.4C5H5F3O2.2Tb/c2*1-12-5-8-14(9-6-12)18-11-15-10-7-13-3-2-4-16(20)17(13)19-15;4*1-3(9)2-4(10)5(6,7)8;;/h2*2-11,20H,1H3;4*2,10H,1H3;;/q;;;;;;2*+3/p-6/b2*18-11+;4*4-2-;;.
What are the key properties of bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)?
bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate) has a molecular weight of 1452.77 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(4-methylphenyl)iminomethyl]quinolin-8-olate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 139177923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).