bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)

C84H82La2N4O12 — CID 139201180

IUPACbis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)
SMILESCC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C10H12O2.2La/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-2-9(10(11)12)8-6-4-3-5-7-8;;/h2*1-8H;6*3-7,9H,2H2,1H3,(H,11,12);;/q;;;;;;;;2*+3/p-6/t;;6*9-;;/m..111111../s1
InChIKeyPUFZDQUNBSYYEC-WOPPDFJISA-H
MW1617.41 g/mol
LogP11.15
Rot. Bonds18

About bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)

bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate) (PubChem CID 139201180) has the molecular formula C84H82La2N4O12 and a molecular weight of 1617.41 g/mol. Its IUPAC name is bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate).

Molecular Properties

Compound Namebis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)
PubChem CID139201180
Molecular FormulaC84H82La2N4O12
Molecular Weight1617.41 g/mol
Exact Mass1616.41
IUPAC Namebis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)
SMILESCC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C10H12O2.2La/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-2-9(10(11)12)8-6-4-3-5-7-8;;/h2*1-8H;6*3-7,9H,2H2,1H3,(H,11,12);;/q;;;;;;;;2*+3/p-6/t;;6*9-;;/m..111111../s1
InChIKeyPUFZDQUNBSYYEC-WOPPDFJISA-H
XLogP11.15
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.41
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
1-(1,10-phenanthrolin-2-yl)propan-1-one
CID 71741494
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
tris(2-carboxyphenolate);lanthanum(3+);1,10-phenanthroline
CID 139240156
potassium 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)butanoate
CID 23666635
tris(1,3-diphenylpropane-1,3-dione);1,10-phenanthroline;terbium
CID 161336621
copper;bis(2-methylbenzoate);1,10-phenanthroline
CID 139081296
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060
1,10-phenanthroline-2-carboxylate;terbium(3+)
CID 161309891
bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843

Frequently Asked Questions

What is the IUPAC name of bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)?
The IUPAC name of bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate) (CID 139201180) is bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate).
What is the SMILES notation for bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)?
The canonical SMILES for bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate) is CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.CC[C@@H](C(=O)[O-])c1ccccc1.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)?
The InChIKey is PUFZDQUNBSYYEC-WOPPDFJISA-H. The full InChI is InChI=1S/2C12H8N2.6C10H12O2.2La/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-2-9(10(11)12)8-6-4-3-5-7-8;;/h2*1-8H;6*3-7,9H,2H2,1H3,(H,11,12);;/q;;;;;;;;2*+3/p-6/t;;6*9-;;/m..111111../s1.
What are the key properties of bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate)?
bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis((2R)-2-phenylbutanoate) has a molecular weight of 1617.41 g/mol, XLogP of 11.15, 18 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);hexakis((2R)-2-phenylbutanoate) is sourced from PubChem (CID 139201180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).