hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)

C114H70Er2N4O12 — CID 139060480

IUPAChexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)
SMILESO=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Er+3].[Er+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C15H10O2.2C12H8N2.2Er/c6*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*1-9H,(H,16,17);2*1-8H;;/q;;;;;;;;2*+3/p-6
InChIKeyNHCSOMRSSSNURT-UHFFFAOYSA-H
MW2022.35 g/mol
LogP19.70
Rot. Bonds6

About hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)

hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline) (PubChem CID 139060480) has the molecular formula C114H70Er2N4O12 and a molecular weight of 2022.35 g/mol. Its IUPAC name is hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline).

Molecular Properties

Compound Namehexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)
PubChem CID139060480
Molecular FormulaC114H70Er2N4O12
Molecular Weight2022.35 g/mol
Exact Mass2018.36
IUPAC Namehexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)
SMILESO=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Er+3].[Er+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C15H10O2.2C12H8N2.2Er/c6*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*1-9H,(H,16,17);2*1-8H;;/q;;;;;;;;2*+3/p-6
InChIKeyNHCSOMRSSSNURT-UHFFFAOYSA-H
XLogP19.70
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002022.35
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,10-phenanthroline-2-carboxylate;terbium(3+)
CID 161309891
bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060
bis(2,6-dihydroxybenzoate);dysprosium(3+);bis(1,10-phenanthroline);nitrate
CID 139080132
nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
CID 139082419
copper;bis(2-methylbenzoate);1,10-phenanthroline
CID 139081296
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
benzo[g]quinolin-10-amine
CID 23616349
lead(2+);1,10-phenanthroline;benzoate;nitrate;hydrate
CID 139083398
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
osmium;tris(1,10-phenanthroline)
CID 14251798

Frequently Asked Questions

What is the IUPAC name of hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)?
The IUPAC name of hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline) (CID 139060480) is hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline).
What is the SMILES notation for hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)?
The canonical SMILES for hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline) 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.[Er+3].[Er+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)?
The InChIKey is NHCSOMRSSSNURT-UHFFFAOYSA-H. The full InChI is InChI=1S/6C15H10O2.2C12H8N2.2Er/c6*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/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(erbium(3+));bis(1,10-phenanthroline)?
hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline) has a molecular weight of 2022.35 g/mol, XLogP of 19.70, 6 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(erbium(3+));bis(1,10-phenanthroline) is sourced from PubChem (CID 139060480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).