bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate

C50H42N8O14Tb2 — CID 139205161

IUPACbis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Oc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.Oc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[Tb+3].[Tb+3]
InChIInChI=1S/2C19H12N4O.6C2H4O2.2Tb/c2*24-14-8-2-1-5-11(14)19-22-17-12-6-3-9-20-15(12)16-13(18(17)23-19)7-4-10-21-16;6*1-2(3)4;;/h2*1-10,24H,(H,22,23);6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6
InChIKeyXILHEZQPXMOPPI-UHFFFAOYSA-H
MW1296.78 g/mol
LogP0.60
Rot. Bonds2

About bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate

bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate (PubChem CID 139205161) has the molecular formula C50H42N8O14Tb2 and a molecular weight of 1296.78 g/mol. Its IUPAC name is bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate.

Molecular Properties

Compound Namebis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate
PubChem CID139205161
Molecular FormulaC50H42N8O14Tb2
Molecular Weight1296.78 g/mol
Exact Mass1296.13
IUPAC Namebis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Oc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.Oc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[Tb+3].[Tb+3]
InChIInChI=1S/2C19H12N4O.6C2H4O2.2Tb/c2*24-14-8-2-1-5-11(14)19-22-17-12-6-3-9-20-15(12)16-13(18(17)23-19)7-4-10-21-16;6*1-2(3)4;;/h2*1-10,24H,(H,22,23);6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6
InChIKeyXILHEZQPXMOPPI-UHFFFAOYSA-H
XLogP0.60
TPSA390.16 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.78
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-Hydroxyphenyl)imidazo(4,5-f)(1,10)phenanthroline
CID 135934901
Bis(acetato-kappaO)bis{2-[4-(pyridin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-kappa^2^N,N'}cadmium(II)
CID 139048044
(Benzene-1,2-dicarboxylato)bis[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol]manganese(II)
CID 139070438
2-(1H-Imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol monohydrate
CID 139074819
bis(europium(3+));bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);hexaacetate
CID 139203985
bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(terbium(3+));hexaacetate
CID 139203986
bis(dysprosium(3+));bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);hexaacetate
CID 139203987
bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate
CID 139203988
bis(europium(3+));bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);hexaacetate
CID 139205160
bis(dysprosium(3+));bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);hexaacetate
CID 139205162
Bis(mu-5-carboxybenzene-1,3-dicarboxylato-kappa^2^O^1^:O^1'^)bis[diaqua(1H-imidazo[4,5-f][1,10]phenanthroline-kappa^2^N^7^,N^8^)nickel(II)] dihydrate
CID 168326370
bis(europium(3+));bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);hexabenzoate
CID 168342119

Frequently Asked Questions

What is the IUPAC name of bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate?
The IUPAC name of bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate (CID 139205161) is bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate.
What is the SMILES notation for bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate?
The canonical SMILES for bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Oc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.Oc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[Tb+3].[Tb+3].
What is the InChIKey of bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate?
The InChIKey is XILHEZQPXMOPPI-UHFFFAOYSA-H. The full InChI is InChI=1S/2C19H12N4O.6C2H4O2.2Tb/c2*24-14-8-2-1-5-11(14)19-22-17-12-6-3-9-20-15(12)16-13(18(17)23-19)7-4-10-21-16;6*1-2(3)4;;/h2*1-10,24H,(H,22,23);6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6.
What are the key properties of bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate?
bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate has a molecular weight of 1296.78 g/mol, XLogP of 0.60, 2 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate is sourced from PubChem (CID 139205161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).