About hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate
hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate (PubChem CID 139067379) has the molecular formula C84H80Ce2N10O20
and a molecular weight of 1829.85 g/mol. Its IUPAC name is hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate.
Molecular Properties
| Compound Name | hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate |
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| PubChem CID | 139067379 |
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| Molecular Formula | C84H80Ce2N10O20 |
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| Molecular Weight | 1829.85 g/mol |
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| Exact Mass | 1828.37 |
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| IUPAC Name | hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate |
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| SMILES | CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.O.O.[Ce+3].[Ce+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12 |
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| InChI | InChI=1S/2C12H8N2.6C10H11NO3.2Ce.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-8(12)11(7-10(13)14)9-5-3-2-4-6-9;;;;/h2*1-8H;6*2-6H,7H2,1H3,(H,13,14);;;2*1H2/q;;;;;;;;2*+3;;/p-6 |
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| InChIKey | OAZQLTAFFFFZHQ-UHFFFAOYSA-H |
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| XLogP | 2.65 |
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| TPSA | 477.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 116 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1829.85 |
| LogP ≤ 5 | 2.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate?
The IUPAC name of hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate (CID 139067379) is hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate is CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.CC(=O)N(CC(=O)[O-])c1ccccc1.O.O.[Ce+3].[Ce+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate?
The InChIKey is OAZQLTAFFFFZHQ-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C10H11NO3.2Ce.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-8(12)11(7-10(13)14)9-5-3-2-4-6-9;;;;/h2*1-8H;6*2-6H,7H2,1H3,(H,13,14);;;2*1H2/q;;;;;;;;2*+3;;/p-6.
What are the key properties of hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate?
hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate has a molecular weight of 1829.85 g/mol, XLogP of 2.65, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-(N-acetylanilino)acetate);bis(cerium(3+));bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139067379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).