bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)

C102H118La2N4O30 — CID 139199624

IUPACbis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)
SMILESCCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C13H18O5.2C12H8N2.2La/c6*1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*7-8H,4-6H2,1-3H3,(H,14,15);2*1-8H;;/q;;;;;;;;2*+3/p-6
InChIKeyFEEQPYBJBLQPPO-UHFFFAOYSA-H
MW2157.88 g/mol
LogP13.04
Rot. Bonds42

About bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)

bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate) (PubChem CID 139199624) has the molecular formula C102H118La2N4O30 and a molecular weight of 2157.88 g/mol. Its IUPAC name is bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate).

Molecular Properties

Compound Namebis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)
PubChem CID139199624
Molecular FormulaC102H118La2N4O30
Molecular Weight2157.88 g/mol
Exact Mass2156.60
IUPAC Namebis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)
SMILESCCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C13H18O5.2C12H8N2.2La/c6*1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*7-8H,4-6H2,1-3H3,(H,14,15);2*1-8H;;/q;;;;;;;;2*+3/p-6
InChIKeyFEEQPYBJBLQPPO-UHFFFAOYSA-H
XLogP13.04
TPSA458.48 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002157.88
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Related Compounds

Bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate
CID 139040764
Di-mu-oxido-bis[(4-formyl-2-methoxyphenolato-kappaO^1^)oxido(1,10-phenanthroline-kappa^2^N,N')vanadium(V)]
CID 139077252
p-Methoxybenzoate phenanthroline terbium
CID 139077371
Bis(3,4-dimethoxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078097
Tetrakis(mu~2~-3,4-dimethoxyphenylacetato)-kappa^3^O,O':O'; kappa^3^O:O:O';kappa^2^O:O'; kappa^2^O:O'-bis[(3,4-dimethoxyphenylacetato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N)thulium(III)]
CID 139078126
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)dysprosium(III)]
CID 139078495
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^4^O:O'; kappa^3^O,O':O;kappa^3^O:O,O'-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O,O'](1,10-phenanthroline-kappa^2^N,N')samarium(III)}
CID 139079627
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)holmium(III)]
CID 139079875
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^3^O^1^,O^1'^:O^1^; kappa^3^O^1^:O^1^,O^1'^;kappa^4^O^1^:O^1'^-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O^1^,O^1'^](1,10-phenanthroline-kappa^2^N,N')erbium(III)}
CID 139079890
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O';kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')terbium(III)]
CID 139081857
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O',kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')dysprosium(III)]
CID 139081865
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O',kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')praseodymium(III)]
CID 139081871

Frequently Asked Questions

What is the IUPAC name of bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)?
The IUPAC name of bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate) (CID 139199624) is bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate).
What is the SMILES notation for bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)?
The canonical SMILES for bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate) is CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.CCOc1cc(C(=O)[O-])cc(OCC)c1OCC.[La+3].[La+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)?
The InChIKey is FEEQPYBJBLQPPO-UHFFFAOYSA-H. The full InChI is InChI=1S/6C13H18O5.2C12H8N2.2La/c6*1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h6*7-8H,4-6H2,1-3H3,(H,14,15);2*1-8H;;/q;;;;;;;;2*+3/p-6.
What are the key properties of bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)?
bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate) has a molecular weight of 2157.88 g/mol, XLogP of 13.04, 42 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate) is sourced from PubChem (CID 139199624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).