hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)

C110H70La2N4O12 — CID 139074156

IUPAChexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
SMILESO=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[La+3].[La+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/6C15H10O2.2C10H8N2.2La/c6*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h6*1-9H,(H,16,17);2*1-8H;;/q;;;;;;;;2*+3/p-6
InChIKeyJZWSMDYVZDFGIW-UHFFFAOYSA-H
MW1917.60 g/mol
LogP18.43
Rot. Bonds8

About hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)

hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) (PubChem CID 139074156) has the molecular formula C110H70La2N4O12 and a molecular weight of 1917.60 g/mol. Its IUPAC name is hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine).

Molecular Properties

Compound Namehexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
PubChem CID139074156
Molecular FormulaC110H70La2N4O12
Molecular Weight1917.60 g/mol
Exact Mass1916.31
IUPAC Namehexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
SMILESO=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[La+3].[La+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/6C15H10O2.2C10H8N2.2La/c6*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h6*1-9H,(H,16,17);2*1-8H;;/q;;;;;;;;2*+3/p-6
InChIKeyJZWSMDYVZDFGIW-UHFFFAOYSA-H
XLogP18.43
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.60
LogP ≤ 518.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Oxidanium;2,6-bis(4-methylphenyl)benzoate;bis(dichloromethane);manganese(2+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);trifluoromethanesulfonate
CID 168337144
Oxidanium;2,6-bis(4-tert-butylphenyl)benzoate;dichloromethane;manganese(2+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);trifluoromethanesulfonate
CID 168337145
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
Ru(II)(bda)(isoq)2NH3
CID 138455537
Octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)
CID 139044756
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
tris(2,2'-bipyridine-kappa^2^N,N')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate-benzene-1,2,4,5-tetracarboxylic acid-water (1/1/2)
CID 139061392
Di-mu-acetato-kappa^4^O:O'-bis[(4-aminobenzoato-kappa^2^O,O')(2,2'-bipyridine-kappa^2^N,N')cadmium(II)]
CID 139062091
bis(mu(2)-2-Chlorobenzoato-O,O,O')-bis(mu(2)-2-chlorobenzoato-O,O')-bis(2-chlorobenzoato-O,O')-bis(2,2'-bipyridyl)di-dysprosium(iii)
CID 139063981
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
mu-Aqua-bis(mu-2'-carboxybiphenyl-2-carboxylato-kappa^2^O:O')bis[bis(2'-carboxybiphenyl-2-carboxylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)]
CID 139066953
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860

Frequently Asked Questions

What is the IUPAC name of hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)?
The IUPAC name of hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) (CID 139074156) is hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine).
What is the SMILES notation for hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)?
The canonical SMILES for hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) is O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[La+3].[La+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)?
The InChIKey is JZWSMDYVZDFGIW-UHFFFAOYSA-H. The full InChI is InChI=1S/6C15H10O2.2C10H8N2.2La/c6*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h6*1-9H,(H,16,17);2*1-8H;;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)?
hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) has a molecular weight of 1917.60 g/mol, XLogP of 18.43, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(anthracene-9-carboxylate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139074156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).