bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate

C48H50La2N4O14 — CID 139068363

IUPACbis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].O.O.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C4H6O2.2La.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-3(2)4(5)6;;;;/h2*1-8H;6*1H2,2H3,(H,5,6);;;2*1H2/q;;;;;;;;2*+3;;/p-6
InChIKeyDYADHFBLYQNBHK-UHFFFAOYSA-H
MW1184.75 g/mol
LogP-0.21
Rot. Bonds6

About bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate

bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate (PubChem CID 139068363) has the molecular formula C48H50La2N4O14 and a molecular weight of 1184.75 g/mol. Its IUPAC name is bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namebis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate
PubChem CID139068363
Molecular FormulaC48H50La2N4O14
Molecular Weight1184.75 g/mol
Exact Mass1184.15
IUPAC Namebis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].O.O.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C4H6O2.2La.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-3(2)4(5)6;;;;/h2*1-8H;6*1H2,2H3,(H,5,6);;;2*1H2/q;;;;;;;;2*+3;;/p-6
InChIKeyDYADHFBLYQNBHK-UHFFFAOYSA-H
XLogP-0.21
TPSA355.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.75
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate?
The IUPAC name of bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate (CID 139068363) is bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate is C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].O.O.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate?
The InChIKey is DYADHFBLYQNBHK-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C4H6O2.2La.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-3(2)4(5)6;;;;/h2*1-8H;6*1H2,2H3,(H,5,6);;;2*1H2/q;;;;;;;;2*+3;;/p-6.
What are the key properties of bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate?
bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate has a molecular weight of 1184.75 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(lanthanum(3+));hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139068363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).