bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate

C72H76F18N4O12Tb2 — CID 139144078

IUPACbis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
SMILESCC(C)(C)/C([O-])=C/C(=O)C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C8H11F3O2.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-7(2,3)5(12)4-6(13)8(9,10)11;;/h2*1-8H;5*4,13H,1-3H3;4,12H,1-3H3;;/q;;;;;;;;2*+3/p-6/b;;5*6-4-;5-4-;;
InChIKeyNJTFTIIKEXTSCM-OANMAHNZSA-H
MW1849.23 g/mol
LogP14.01
Rot. Bonds6

About bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate

bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate (PubChem CID 139144078) has the molecular formula C72H76F18N4O12Tb2 and a molecular weight of 1849.23 g/mol. Its IUPAC name is bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate.

Molecular Properties

Compound Namebis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
PubChem CID139144078
Molecular FormulaC72H76F18N4O12Tb2
Molecular Weight1849.23 g/mol
Exact Mass1848.37
IUPAC Namebis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
SMILESCC(C)(C)/C([O-])=C/C(=O)C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C8H11F3O2.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-7(2,3)5(12)4-6(13)8(9,10)11;;/h2*1-8H;5*4,13H,1-3H3;4,12H,1-3H3;;/q;;;;;;;;2*+3/p-6/b;;5*6-4-;5-4-;;
InChIKeyNJTFTIIKEXTSCM-OANMAHNZSA-H
XLogP14.01
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.23
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Bis(1,10-phenanthroline)platinum(II)
CID 162394466
Bis(copper(1+));bis(1,10-phenanthroline);bis(trifluoromethaneselenolate)
CID 139041802
ZINC;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139048112
Bis(1,10-phenanthroline)(dicyanamido)copper(II) trifluoromethanesulfonate
CID 139058873
bis(europium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139137386
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate);dihydrate
CID 139139941
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139139942
bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)
CID 139165158
zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)
CID 139165159
zinc bis((Z)-1,1,1,5,5,5-hexafluoro-4-quinolin-8-yliminopent-2-en-2-olate)
CID 139165161
Bis(cerium(3+));hexakis(1,1,1,3,3,3-hexafluoropropan-2-olate);bis(1,10-phenanthroline)
CID 139167985

Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate?
The IUPAC name of bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate (CID 139144078) is bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate.
What is the SMILES notation for bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate?
The canonical SMILES for bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate is CC(C)(C)/C([O-])=C/C(=O)C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.CC(C)(C)C(=O)/C=C(\[O-])C(F)(F)F.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate?
The InChIKey is NJTFTIIKEXTSCM-OANMAHNZSA-H. The full InChI is InChI=1S/2C12H8N2.6C8H11F3O2.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-7(2,3)5(12)4-6(13)8(9,10)11;;/h2*1-8H;5*4,13H,1-3H3;4,12H,1-3H3;;/q;;;;;;;;2*+3/p-6/b;;5*6-4-;5-4-;;.
What are the key properties of bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate?
bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate has a molecular weight of 1849.23 g/mol, XLogP of 14.01, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate is sourced from PubChem (CID 139144078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).