benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate

C80H58N4O16Tb2 — CID 139078999

IUPACbenzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.8C7H6O2.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;8*1-5H,(H,8,9);;/q;;;;;;;;;;2*+3/p-6
InChIKeyDUCLKZBNXRAFQH-UHFFFAOYSA-H
MW1649.21 g/mol
LogP8.64
Rot. Bonds8

About benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate

benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate (PubChem CID 139078999) has the molecular formula C80H58N4O16Tb2 and a molecular weight of 1649.21 g/mol. Its IUPAC name is benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate.

Molecular Properties

Compound Namebenzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate
PubChem CID139078999
Molecular FormulaC80H58N4O16Tb2
Molecular Weight1649.21 g/mol
Exact Mass1648.24
IUPAC Namebenzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.8C7H6O2.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;8*1-5H,(H,8,9);;/q;;;;;;;;;;2*+3/p-6
InChIKeyDUCLKZBNXRAFQH-UHFFFAOYSA-H
XLogP8.64
TPSA366.94 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.21
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

4,4'-(1,10-Phenanthroline-3,8-diyl)dibenzoic acid
CID 91392357
Tris(dibenzoylmethane)phenanthroline europium(III)
CID 156619803
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
Iron(II) phenanthrolinate
CID 14491537
ZINC phenanthrolinate
CID 129680858
Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Iron(III) tris-(1,10-phenanthrolinate)
CID 129761151
Vanadium phenanthrolinate
CID 129794847
Ruthenium phenanthrolinate
CID 129801043
Cadmium phenanthrolinate
CID 129818634
Iron(II) tris-(1,10-phenanthrolinate) perchlorate
CID 129849860

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate?
The IUPAC name of benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate (CID 139078999) is benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate.
What is the SMILES notation for benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate?
The canonical SMILES for benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate?
The InChIKey is DUCLKZBNXRAFQH-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.8C7H6O2.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;8*1-5H,(H,8,9);;/q;;;;;;;;;;2*+3/p-6.
What are the key properties of benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate?
benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate has a molecular weight of 1649.21 g/mol, XLogP of 8.64, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(1,10-phenanthroline);bis(terbium(3+));hexabenzoate is sourced from PubChem (CID 139078999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).