bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate

C66H46La2N4O12 — CID 139064772

IUPACbis(lanthanum(3+));bis(1,10-phenanthroline);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.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H6O2.2La/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;6*1-5H,(H,8,9);;/q;;;;;;;;2*+3/p-6
InChIKeyVHVVDEBWRONKEC-UHFFFAOYSA-H
MW1364.92 g/mol
LogP5.87
Rot. Bonds6

About bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate

bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate (PubChem CID 139064772) has the molecular formula C66H46La2N4O12 and a molecular weight of 1364.92 g/mol. Its IUPAC name is bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate.

Molecular Properties

Compound Namebis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate
PubChem CID139064772
Molecular FormulaC66H46La2N4O12
Molecular Weight1364.92 g/mol
Exact Mass1364.12
IUPAC Namebis(lanthanum(3+));bis(1,10-phenanthroline);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.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H6O2.2La/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;6*1-5H,(H,8,9);;/q;;;;;;;;2*+3/p-6
InChIKeyVHVVDEBWRONKEC-UHFFFAOYSA-H
XLogP5.87
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.92
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate?
The IUPAC name of bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate (CID 139064772) is bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate.
What is the SMILES notation for bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate?
The canonical SMILES for bis(lanthanum(3+));bis(1,10-phenanthroline);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.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate?
The InChIKey is VHVVDEBWRONKEC-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C7H6O2.2La/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*8-7(9)6-4-2-1-3-5-6;;/h2*1-8H;6*1-5H,(H,8,9);;/q;;;;;;;;2*+3/p-6.
What are the key properties of bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate?
bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate has a molecular weight of 1364.92 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(lanthanum(3+));bis(1,10-phenanthroline);hexabenzoate is sourced from PubChem (CID 139064772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).